4-[(2S)-2-(furan-2-yl)pyrrolidine-1-carbonyl]benzoic acid

C16H15NO4 — CID 124701060

IUPAC4-[(2S)-2-(furan-2-yl)pyrrolidine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)N2CCC[C@H]2c2ccco2)cc1
InChIInChI=1S/C16H15NO4/c18-15(11-5-7-12(8-6-11)16(19)20)17-9-1-3-13(17)14-4-2-10-21-14/h2,4-8,10,13H,1,3,9H2,(H,19,20)/t13-/m0/s1
InChIKeyVYKYUNLZHZBPGT-ZDUSSCGKSA-N
MW285.30 g/mol
LogP2.96
Rot. Bonds3

About 4-[(2S)-2-(furan-2-yl)pyrrolidine-1-carbonyl]benzoic acid

4-[(2S)-2-(furan-2-yl)pyrrolidine-1-carbonyl]benzoic acid (PubChem CID 124701060) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 4-[(2S)-2-(furan-2-yl)pyrrolidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-2-(furan-2-yl)pyrrolidine-1-carbonyl]benzoic acid
PubChem CID124701060
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name4-[(2S)-2-(furan-2-yl)pyrrolidine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)N2CCC[C@H]2c2ccco2)cc1
InChIInChI=1S/C16H15NO4/c18-15(11-5-7-12(8-6-11)16(19)20)17-9-1-3-13(17)14-4-2-10-21-14/h2,4-8,10,13H,1,3,9H2,(H,19,20)/t13-/m0/s1
InChIKeyVYKYUNLZHZBPGT-ZDUSSCGKSA-N
XLogP2.96
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[2-(furan-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid
CID 75516621
trans-(1R,2R)-2-[(2R)-2-(furan-2-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 99851614
1-[(2R)-2-(furan-2-yl)pyrrolidin-1-yl]ethanone
CID 124500835
5-[2-(furan-2-yl)azepane-1-carbonyl]pyridine-2-carboxylic acid
CID 119136063
(4-ethylsulfonylphenyl)-[(2R)-2-(furan-2-yl)piperidin-1-yl]methanone
CID 95352268
4-[2-(furan-2-yl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120674179
(2,3-dimethyl-1H-indol-5-yl)-[2-(furan-2-yl)pyrrolidin-1-yl]methanone
CID 72898684
1-[2-(furan-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 51346068
3-[(2S)-2-(furan-2-yl)pyrrolidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 99297656
[(2S)-2-(furan-2-yl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 51550762
(2-chloro-4,5-difluorophenyl)-[2-(furan-2-yl)pyrrolidin-1-yl]methanone
CID 20895629
[(2S)-2-(furan-2-yl)azepan-1-yl]-pyrrolidin-1-ylmethanone
CID 95728453

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(furan-2-yl)pyrrolidine-1-carbonyl]benzoic acid?
The IUPAC name of 4-[(2S)-2-(furan-2-yl)pyrrolidine-1-carbonyl]benzoic acid (CID 124701060) is 4-[(2S)-2-(furan-2-yl)pyrrolidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 4-[(2S)-2-(furan-2-yl)pyrrolidine-1-carbonyl]benzoic acid?
The canonical SMILES for 4-[(2S)-2-(furan-2-yl)pyrrolidine-1-carbonyl]benzoic acid is O=C(O)c1ccc(C(=O)N2CCC[C@H]2c2ccco2)cc1.
What is the InChIKey of 4-[(2S)-2-(furan-2-yl)pyrrolidine-1-carbonyl]benzoic acid?
The InChIKey is VYKYUNLZHZBPGT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H15NO4/c18-15(11-5-7-12(8-6-11)16(19)20)17-9-1-3-13(17)14-4-2-10-21-14/h2,4-8,10,13H,1,3,9H2,(H,19,20)/t13-/m0/s1.
What are the key properties of 4-[(2S)-2-(furan-2-yl)pyrrolidine-1-carbonyl]benzoic acid?
4-[(2S)-2-(furan-2-yl)pyrrolidine-1-carbonyl]benzoic acid has a molecular weight of 285.30 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(furan-2-yl)pyrrolidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 124701060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).