Trans-methyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate

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CAS
939758-11-9
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Purity
96%
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Catalog Number

ACM939758119

Product Name

Trans-methyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate

CAS

939758-11-9

Category

Heterocyclic Organic Compound

Synonyms

Methyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate, 939758-11-9, AC1NMBQR, Trans-methyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate, AGN-PC-01NOR4, AKOS015851490, A844761, 4-(2-chlorophenyl)-3-pyrrolidinecarboxylic acid methyl ester, methyl (3S,4R)-4-(2-chlorophenyl)pyrrolidine-3-carboxylate, 4-(2-Chloro-phenyl)-pyrrolidine-3-carboxylic acid methyl ester 1HCl salt

IUPAC Name

methyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate

Molecular Weight

239.698060 [g/mol]

Molecular Formula

C12H14ClNO2

Canonical SMILES

COC(=O)C1CNCC1C2=CC=CC=C2Cl

InChI Key

SLESECKAUTVEET-UHFFFAOYSA-N

Exact Mass

239.07100

H-Bond Acceptor

3

H-Bond Donor

1

MSDS

COA

Spec Sheet

Download Spec Sheet

What is the molecular formula of Trans-methyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate?

The molecular formula is C12H14ClNO2.

What is the molecular weight of Trans-methyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate?

The molecular weight is 239.70 g/mol.

What is the IUPAC name of Trans-methyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate?

The IUPAC name is methyl (3R,4S)-4-(2-chlorophenyl)pyrrolidine-3-carboxylate.

What is the InChI of Trans-methyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate?

The InChI is InChI=1S/C12H14ClNO2/c1-16-12(15)10-7-14-6-9(10)8-4-2-3-5-11(8)13/h2-5,9-10,14H,6-7H2,1H3/t9-,10+/m1/s1.

What is the InChIKey of Trans-methyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate?

The InChIKey is SLESECKAUTVEET-ZJUUUORDSA-N.

How many hydrogen bond donor counts does Trans-methyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate have?

It has 1 hydrogen bond donor count.

What is the hydrogen bond acceptor count of Trans-methyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate?

It has 3 hydrogen bond acceptor counts.

What is the topological polar surface area of Trans-methyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate?

The topological polar surface area is 38.3 A^2.

How many defined atom stereocenter counts does Trans-methyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate have?

It has 2 defined atom stereocenter counts.

Is Trans-methyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate a canonicalized compound?

Yes, it is a canonicalized compound.

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