1-[2-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylic acid

C14H14N2O3 — CID 82179126

IUPAC1-[2-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESN#CCc1ccccc1C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C14H14N2O3/c15-8-7-10-4-1-2-5-11(10)13(17)16-9-3-6-12(16)14(18)19/h1-2,4-5,12H,3,6-7,9H2,(H,18,19)
InChIKeyRBQPQNFULKPCSZ-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.44
Rot. Bonds3

About 1-[2-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylic acid

1-[2-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 82179126) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-[2-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID82179126
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name1-[2-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESN#CCc1ccccc1C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C14H14N2O3/c15-8-7-10-4-1-2-5-11(10)13(17)16-9-3-6-12(16)14(18)19/h1-2,4-5,12H,3,6-7,9H2,(H,18,19)
InChIKeyRBQPQNFULKPCSZ-UHFFFAOYSA-N
XLogP1.44
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[2-(cyanomethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 78922073
(2R)-1-(2-aminobenzoyl)pyrrolidine-2-carboxylic acid
CID 78923013
(2R)-1-[2-(2-aminoethyl)benzoyl]piperidine-2-carboxylic acid
CID 79034919
(2R)-1-(2,3-dihydroxybenzoyl)pyrrolidine-2-carboxylic acid
CID 104894003
(2R)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 28819596
1-(2-sulfanylbenzoyl)piperidine-2-carboxylic acid
CID 10422982
1-(2-methylbenzoyl)azepane-2-carboxylic acid
CID 64559546
1-[2-[[2-(2-carboxypiperidine-1-carbonyl)phenyl]disulfanyl]benzoyl]piperidine-2-carboxylic acid
CID 10346856
1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 43614573
(2R)-1-[2-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 78920221
N-methyl-1-[2-[2-(methylamino)ethyl]benzoyl]pyrrolidine-2-carboxamide
CID 104547616
2-[2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]acetonitrile
CID 82179354

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 82179126) is 1-[2-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylic acid is N#CCc1ccccc1C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RBQPQNFULKPCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c15-8-7-10-4-1-2-5-11(10)13(17)16-9-3-6-12(16)14(18)19/h1-2,4-5,12H,3,6-7,9H2,(H,18,19).
What are the key properties of 1-[2-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylic acid?
1-[2-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 82179126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).