CAS
91281-32-2 Purity
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91281-32-2 Purity
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2-(2-Nitro-pyridin-3-yl)oxymethyl-2,5-dihydro-pyrrole-1-carboxylic acid tert-butyl ester
CAS
912843-70-0
Catalog Number
ACM912843700
Category
Other Products
Molecular Formula
C15H19N3O5
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Specification
Synonyms
1H-Pyrrole-1-carboxylic acid, 2,5-dihydro-2-[[(2-nitro-3-pyridinyl)oxy]methyl]-, 1,1-dimethylethyl ester, (2S)-;2-(2-Nitro-pyridin-3-yl)oxymethyl-2,5-dihydro-pyrrole-1-carboxylic acid tert-butyl ester;Nitro-Nifene
What is the molecular formula of the compound described in the reference?
The molecular formula is C15H19N3O5.
What is the IUPAC name of the compound?
The IUPAC name is tert-butyl 2-[(2-nitropyridin-3-yl)oxymethyl]-2,5-dihydropyrrole-1-carboxylate.
What is the InChI code for the compound?
The InChI code is InChI=1S/C15H19N3O5/c1-15(2,3)23-14(19)17-9-5-6-11(17)10-22-12-7-4-8-16-13(12)18(20)21/h4-8,11H,9-10H2,1-3H3.
What is the InChIKey for the compound?
The InChIKey is RLBYONPANQFITH-UHFFFAOYSA-N.
What is the canonical SMILES for the compound?
The canonical SMILES is CC(C)(C)OC(=O)N1CC=CC1COC2=C(N=CC=C2)[N+](=O)[O-].
What is the molecular weight of the compound?
The molecular weight is 321.33 g/mol.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value is 2.1.
How many hydrogen bond donor atoms are in the compound?
There are 0 hydrogen bond donor atoms in the compound.
How many hydrogen bond acceptor atoms are in the compound?
There are 6 hydrogen bond acceptor atoms in the compound.
How many rotatable bonds are in the compound?
There are 5 rotatable bonds in the compound.
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