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

C17H21NO4 — CID 129470732

IUPAC4-[(2S)-2-(oxan-4-yl)pyrrolidine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)N2CCC[C@H]2C2CCOCC2)cc1
InChIInChI=1S/C17H21NO4/c19-16(13-3-5-14(6-4-13)17(20)21)18-9-1-2-15(18)12-7-10-22-11-8-12/h3-6,12,15H,1-2,7-11H2,(H,20,21)/t15-/m0/s1
InChIKeyWAFLZCJPZQKSCY-HNNXBMFYSA-N
MW303.36 g/mol
LogP2.42
Rot. Bonds3

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

4-[(2S)-2-(oxan-4-yl)pyrrolidine-1-carbonyl]benzoic acid (PubChem CID 129470732) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 4-[(2S)-2-(oxan-4-yl)pyrrolidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-2-(oxan-4-yl)pyrrolidine-1-carbonyl]benzoic acid
PubChem CID129470732
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name4-[(2S)-2-(oxan-4-yl)pyrrolidine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)N2CCC[C@H]2C2CCOCC2)cc1
InChIInChI=1S/C17H21NO4/c19-16(13-3-5-14(6-4-13)17(20)21)18-9-1-2-15(18)12-7-10-22-11-8-12/h3-6,12,15H,1-2,7-11H2,(H,20,21)/t15-/m0/s1
InChIKeyWAFLZCJPZQKSCY-HNNXBMFYSA-N
XLogP2.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid
CID 124701022
4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid
CID 81360754
5-[(2R)-2-(oxan-4-yl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 129470637
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 8802986
(2-cyclopropylpyrrolidin-1-yl)-(4-fluorophenyl)methanone
CID 110871773
1-[4-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]phenyl]ethanone
CID 95334900
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-sulfanylphenyl)methanone
CID 107031199
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-aminophenyl)methanone
CID 90935623
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[4-(4-hydroxypiperidin-1-yl)phenyl]methanone
CID 111540435
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl(pyridin-4-yl)methanone
CID 42892856
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-(aminomethyl)phenyl]methanone
CID 43627930
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-hydrazinylphenyl)methanone
CID 82752954

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(oxan-4-yl)pyrrolidine-1-carbonyl]benzoic acid?
The IUPAC name of 4-[(2S)-2-(oxan-4-yl)pyrrolidine-1-carbonyl]benzoic acid (CID 129470732) is 4-[(2S)-2-(oxan-4-yl)pyrrolidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 4-[(2S)-2-(oxan-4-yl)pyrrolidine-1-carbonyl]benzoic acid?
The canonical SMILES for 4-[(2S)-2-(oxan-4-yl)pyrrolidine-1-carbonyl]benzoic acid is O=C(O)c1ccc(C(=O)N2CCC[C@H]2C2CCOCC2)cc1.
What is the InChIKey of 4-[(2S)-2-(oxan-4-yl)pyrrolidine-1-carbonyl]benzoic acid?
The InChIKey is WAFLZCJPZQKSCY-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21NO4/c19-16(13-3-5-14(6-4-13)17(20)21)18-9-1-2-15(18)12-7-10-22-11-8-12/h3-6,12,15H,1-2,7-11H2,(H,20,21)/t15-/m0/s1.
What are the key properties of 4-[(2S)-2-(oxan-4-yl)pyrrolidine-1-carbonyl]benzoic acid?
4-[(2S)-2-(oxan-4-yl)pyrrolidine-1-carbonyl]benzoic acid has a molecular weight of 303.36 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(oxan-4-yl)pyrrolidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 129470732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).