(2S)-1-(3-cyano-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid

C14H14N2O4 — CID 53215729

IUPAC(2S)-1-(3-cyano-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1C#N
InChIInChI=1S/C14H14N2O4/c1-20-12-5-4-9(7-10(12)8-15)13(17)16-6-2-3-11(16)14(18)19/h4-5,7,11H,2-3,6H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyUGDFJHXKBKZCIZ-NSHDSACASA-N
MW274.28 g/mol
LogP1.26
Rot. Bonds3

About (2S)-1-(3-cyano-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid

(2S)-1-(3-cyano-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 53215729) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is (2S)-1-(3-cyano-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-cyano-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID53215729
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name(2S)-1-(3-cyano-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1C#N
InChIInChI=1S/C14H14N2O4/c1-20-12-5-4-9(7-10(12)8-15)13(17)16-6-2-3-11(16)14(18)19/h4-5,7,11H,2-3,6H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyUGDFJHXKBKZCIZ-NSHDSACASA-N
XLogP1.26
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(3-ethoxy-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 61137975
(2R)-1-(4-fluoro-3-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 81283582
(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidine-2-carboxylic acid
CID 79034351
(2S)-1-(2,6-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 42256587
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
1-(3-chloro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 63194302
1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016794
methyl 1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 43410118
methyl (2R)-1-(3-iodo-4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 1226630
(2R)-1-[4-[(2R)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 59403363
1-[(4-cyano-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 106792477
(2S)-1-(2-methoxy-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 110834780

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-cyano-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-cyano-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid (CID 53215729) is (2S)-1-(3-cyano-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-cyano-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-cyano-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid is COc1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1C#N.
What is the InChIKey of (2S)-1-(3-cyano-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is UGDFJHXKBKZCIZ-NSHDSACASA-N. The full InChI is InChI=1S/C14H14N2O4/c1-20-12-5-4-9(7-10(12)8-15)13(17)16-6-2-3-11(16)14(18)19/h4-5,7,11H,2-3,6H2,1H3,(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-1-(3-cyano-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(3-cyano-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 274.28 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-cyano-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53215729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).