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

C20H18N2O4 — CID 95713263

IUPAC2-[(3S)-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-/m1/s1
InChIKeyHSLBMYLTUHVXMZ-CQSZACIVSA-N
MW350.37 g/mol
LogP4.15
Rot. Bonds3

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

2-[(3S)-1-(1-benzofuran-5-ylcarbamoyl)pyrrolidin-3-yl]benzoic acid (PubChem CID 95713263) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-[(3S)-1-(1-benzofuran-5-ylcarbamoyl)pyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[(3S)-1-(1-benzofuran-5-ylcarbamoyl)pyrrolidin-3-yl]benzoic acid
PubChem CID95713263
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name2-[(3S)-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-/m1/s1
InChIKeyHSLBMYLTUHVXMZ-CQSZACIVSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(1-benzofuran-5-ylcarbamoyl)pyrrolidin-3-yl]benzoic acid?
The IUPAC name of 2-[(3S)-1-(1-benzofuran-5-ylcarbamoyl)pyrrolidin-3-yl]benzoic acid (CID 95713263) is 2-[(3S)-1-(1-benzofuran-5-ylcarbamoyl)pyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 2-[(3S)-1-(1-benzofuran-5-ylcarbamoyl)pyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 2-[(3S)-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-[(3S)-1-(1-benzofuran-5-ylcarbamoyl)pyrrolidin-3-yl]benzoic acid?
The InChIKey is HSLBMYLTUHVXMZ-CQSZACIVSA-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-/m1/s1.
What are the key properties of 2-[(3S)-1-(1-benzofuran-5-ylcarbamoyl)pyrrolidin-3-yl]benzoic acid?
2-[(3S)-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-[(3S)-1-(1-benzofuran-5-ylcarbamoyl)pyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 95713263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).