2-[1-[(2-chloro-4-cyanophenyl)carbamoyl]pyrrolidin-3-yl]acetic acid

C14H14ClN3O3 — CID 107809245

IUPAC2-[1-[(2-chloro-4-cyanophenyl)carbamoyl]pyrrolidin-3-yl]acetic acid
SMILESN#Cc1ccc(NC(=O)N2CCC(CC(=O)O)C2)c(Cl)c1
InChIInChI=1S/C14H14ClN3O3/c15-11-5-9(7-16)1-2-12(11)17-14(21)18-4-3-10(8-18)6-13(19)20/h1-2,5,10H,3-4,6,8H2,(H,17,21)(H,19,20)
InChIKeyMMIWKJJICGLLJD-UHFFFAOYSA-N
MW307.74 g/mol
LogP2.54
Rot. Bonds3

About 2-[1-[(2-chloro-4-cyanophenyl)carbamoyl]pyrrolidin-3-yl]acetic acid

2-[1-[(2-chloro-4-cyanophenyl)carbamoyl]pyrrolidin-3-yl]acetic acid (PubChem CID 107809245) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 2-[1-[(2-chloro-4-cyanophenyl)carbamoyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-chloro-4-cyanophenyl)carbamoyl]pyrrolidin-3-yl]acetic acid
PubChem CID107809245
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name2-[1-[(2-chloro-4-cyanophenyl)carbamoyl]pyrrolidin-3-yl]acetic acid
SMILESN#Cc1ccc(NC(=O)N2CCC(CC(=O)O)C2)c(Cl)c1
InChIInChI=1S/C14H14ClN3O3/c15-11-5-9(7-16)1-2-12(11)17-14(21)18-4-3-10(8-18)6-13(19)20/h1-2,5,10H,3-4,6,8H2,(H,17,21)(H,19,20)
InChIKeyMMIWKJJICGLLJD-UHFFFAOYSA-N
XLogP2.54
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(2-chloro-4-methylphenyl)carbamoyl]piperidin-4-yl]acetic acid
CID 79610817
2-[1-[(4-bromo-2-chlorophenyl)carbamoyl]piperidin-3-yl]acetic acid
CID 62691337
2-[1-[(2-chloro-4-fluorophenyl)carbamoyl]piperidin-3-yl]acetic acid
CID 62691149
2-[1-[(2-chloro-4-methylphenyl)carbamoyl]azetidin-3-yl]acetic acid
CID 64617426
1-[(2-chloro-4-cyanophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 107809313
4-[(2-chloro-4-cyanophenyl)carbamoyl]morpholine-3-carboxylic acid
CID 107809356
(3S)-N-(4-cyano-2-ethylphenyl)-3-(methylsulfanylmethyl)piperidine-1-carboxamide
CID 97286423
2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid
CID 78980423
N-(2-chloro-4-cyanophenyl)-2-cyanopentanamide
CID 107808316
2-[1-[(2,4-dimethylphenyl)carbamoyl]piperidin-3-yl]acetic acid
CID 62690811
2-[1-(4-amino-3,5-dichlorobenzoyl)pyrrolidin-3-yl]acetic acid
CID 82833380
(2R,5S)-5-[(2-chloro-4-cyanophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 107807123

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-4-cyanophenyl)carbamoyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(2-chloro-4-cyanophenyl)carbamoyl]pyrrolidin-3-yl]acetic acid (CID 107809245) is 2-[1-[(2-chloro-4-cyanophenyl)carbamoyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2-chloro-4-cyanophenyl)carbamoyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(2-chloro-4-cyanophenyl)carbamoyl]pyrrolidin-3-yl]acetic acid is N#Cc1ccc(NC(=O)N2CCC(CC(=O)O)C2)c(Cl)c1.
What is the InChIKey of 2-[1-[(2-chloro-4-cyanophenyl)carbamoyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is MMIWKJJICGLLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c15-11-5-9(7-16)1-2-12(11)17-14(21)18-4-3-10(8-18)6-13(19)20/h1-2,5,10H,3-4,6,8H2,(H,17,21)(H,19,20).
What are the key properties of 2-[1-[(2-chloro-4-cyanophenyl)carbamoyl]pyrrolidin-3-yl]acetic acid?
2-[1-[(2-chloro-4-cyanophenyl)carbamoyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 307.74 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chloro-4-cyanophenyl)carbamoyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 107809245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).