2-[(3R)-1-(1-benzofuran-5-ylcarbamoyl)pyrrolidin-3-yl]benzoic acid

C20H18N2O4 — CID 95713264

IUPAC2-[(3R)-1-(1-benzofuran-5-ylcarbamoyl)pyrrolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccccc1[C@H]1CCN(C(=O)Nc2ccc3occc3c2)C1
InChIInChI=1S/C20H18N2O4/c23-19(24)17-4-2-1-3-16(17)14-7-9-22(12-14)20(25)21-15-5-6-18-13(11-15)8-10-26-18/h1-6,8,10-11,14H,7,9,12H2,(H,21,25)(H,23,24)/t14-/m0/s1
InChIKeyHSLBMYLTUHVXMZ-AWEZNQCLSA-N
MW350.37 g/mol
LogP4.15
Rot. Bonds3

About 2-[(3R)-1-(1-benzofuran-5-ylcarbamoyl)pyrrolidin-3-yl]benzoic acid

2-[(3R)-1-(1-benzofuran-5-ylcarbamoyl)pyrrolidin-3-yl]benzoic acid (PubChem CID 95713264) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-[(3R)-1-(1-benzofuran-5-ylcarbamoyl)pyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[(3R)-1-(1-benzofuran-5-ylcarbamoyl)pyrrolidin-3-yl]benzoic acid
PubChem CID95713264
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name2-[(3R)-1-(1-benzofuran-5-ylcarbamoyl)pyrrolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccccc1[C@H]1CCN(C(=O)Nc2ccc3occc3c2)C1
InChIInChI=1S/C20H18N2O4/c23-19(24)17-4-2-1-3-16(17)14-7-9-22(12-14)20(25)21-15-5-6-18-13(11-15)8-10-26-18/h1-6,8,10-11,14H,7,9,12H2,(H,21,25)(H,23,24)/t14-/m0/s1
InChIKeyHSLBMYLTUHVXMZ-AWEZNQCLSA-N
XLogP4.15
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S)-1-(1-benzofuran-5-ylcarbamoyl)pyrrolidin-3-yl]benzoic acid
CID 95713263
3-phenyl-N-[3-[(3-phenylpyrrolidine-1-carbonyl)amino]phenyl]pyrrolidine-1-carboxamide
CID 5112154
(3S)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-phenylpyrrolidine-1-carboxamide
CID 124593890
N-(3,4-dimethylphenyl)-3-phenylpyrrolidine-1-carboxamide
CID 5065354
(5S)-N-(1-benzofuran-5-yl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxamide
CID 95708650
(3aS,6aR)-2-(1-benzofuran-6-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122094519
(3S)-N-(1-benzofuran-5-yl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 172889920
(3S)-3-hydroxy-N-(2-oxochromen-6-yl)pyrrolidine-1-carboxamide
CID 111102198
2-[1-(pyridazin-3-ylcarbamoyl)piperidin-4-yl]benzoic acid
CID 154746480
2-[1-(benzylcarbamoyl)piperidin-4-yl]benzoic acid
CID 166237312
2-[(3S)-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]benzoic acid
CID 95725546
2-[1-(3-hydroxy-4-methylbenzoyl)pyrrolidin-3-yl]benzoic acid
CID 56890268

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(1-benzofuran-5-ylcarbamoyl)pyrrolidin-3-yl]benzoic acid?
The IUPAC name of 2-[(3R)-1-(1-benzofuran-5-ylcarbamoyl)pyrrolidin-3-yl]benzoic acid (CID 95713264) is 2-[(3R)-1-(1-benzofuran-5-ylcarbamoyl)pyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 2-[(3R)-1-(1-benzofuran-5-ylcarbamoyl)pyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 2-[(3R)-1-(1-benzofuran-5-ylcarbamoyl)pyrrolidin-3-yl]benzoic acid is O=C(O)c1ccccc1[C@H]1CCN(C(=O)Nc2ccc3occc3c2)C1.
What is the InChIKey of 2-[(3R)-1-(1-benzofuran-5-ylcarbamoyl)pyrrolidin-3-yl]benzoic acid?
The InChIKey is HSLBMYLTUHVXMZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18N2O4/c23-19(24)17-4-2-1-3-16(17)14-7-9-22(12-14)20(25)21-15-5-6-18-13(11-15)8-10-26-18/h1-6,8,10-11,14H,7,9,12H2,(H,21,25)(H,23,24)/t14-/m0/s1.
What are the key properties of 2-[(3R)-1-(1-benzofuran-5-ylcarbamoyl)pyrrolidin-3-yl]benzoic acid?
2-[(3R)-1-(1-benzofuran-5-ylcarbamoyl)pyrrolidin-3-yl]benzoic acid has a molecular weight of 350.37 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(1-benzofuran-5-ylcarbamoyl)pyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 95713264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).