3-[(2R)-1-[(4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]benzoic acid

C19H17N3O3 — CID 66653144

IUPAC3-[(2R)-1-[(4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]benzoic acid
SMILESN#Cc1ccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C19H17N3O3/c20-12-13-6-8-16(9-7-13)21-19(25)22-10-2-5-17(22)14-3-1-4-15(11-14)18(23)24/h1,3-4,6-9,11,17H,2,5,10H2,(H,21,25)(H,23,24)/t17-/m1/s1
InChIKeySOTJICAYZHTPKG-QGZVFWFLSA-N
MW335.36 g/mol
LogP3.63
Rot. Bonds3

About 3-[(2R)-1-[(4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]benzoic acid

3-[(2R)-1-[(4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]benzoic acid (PubChem CID 66653144) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-[(2R)-1-[(4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[(2R)-1-[(4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]benzoic acid
PubChem CID66653144
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name3-[(2R)-1-[(4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]benzoic acid
SMILESN#Cc1ccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C19H17N3O3/c20-12-13-6-8-16(9-7-13)21-19(25)22-10-2-5-17(22)14-3-1-4-15(11-14)18(23)24/h1,3-4,6-9,11,17H,2,5,10H2,(H,21,25)(H,23,24)/t17-/m1/s1
InChIKeySOTJICAYZHTPKG-QGZVFWFLSA-N
XLogP3.63
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-cyanophenyl)-2-[3-[(3,4-diethylphenyl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
CID 123545889
N-(3-cyanophenyl)-2-[3-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 66654833
(2S)-2-(3-methylphenyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51856238
(2R)-2-(3-chlorophenyl)-N-[4-(cyclopropylcarbamoyl)phenyl]pyrrolidine-1-carboxamide
CID 51962158
N-(3,5-dimethylphenyl)-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 50747165
1-[(4-cyanophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107070005
(2S)-N-(3-cyanophenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
CID 56598843
N-(4-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 146095182
(2R)-N-(4-ethoxyphenyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 51855796
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
3-[(4-cyanophenyl)carbamoylamino]benzoic acid
CID 16786471
(2S)-N-(4-cyanophenyl)-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 7296755

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-[(4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]benzoic acid?
The IUPAC name of 3-[(2R)-1-[(4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]benzoic acid (CID 66653144) is 3-[(2R)-1-[(4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]benzoic acid.
What is the SMILES notation for 3-[(2R)-1-[(4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]benzoic acid?
The canonical SMILES for 3-[(2R)-1-[(4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]benzoic acid is N#Cc1ccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[(2R)-1-[(4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]benzoic acid?
The InChIKey is SOTJICAYZHTPKG-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H17N3O3/c20-12-13-6-8-16(9-7-13)21-19(25)22-10-2-5-17(22)14-3-1-4-15(11-14)18(23)24/h1,3-4,6-9,11,17H,2,5,10H2,(H,21,25)(H,23,24)/t17-/m1/s1.
What are the key properties of 3-[(2R)-1-[(4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]benzoic acid?
3-[(2R)-1-[(4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]benzoic acid has a molecular weight of 335.36 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-[(4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]benzoic acid is sourced from PubChem (CID 66653144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).