4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid

C16H19NO3 — CID 124701022

IUPAC4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)N2CCC[C@H]2C2CCC2)cc1
InChIInChI=1S/C16H19NO3/c18-15(12-6-8-13(9-7-12)16(19)20)17-10-2-5-14(17)11-3-1-4-11/h6-9,11,14H,1-5,10H2,(H,19,20)/t14-/m0/s1
InChIKeyVAFRVLNFCIOZNY-AWEZNQCLSA-N
MW273.33 g/mol
LogP2.79
Rot. Bonds3

About 4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid

4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid (PubChem CID 124701022) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid
PubChem CID124701022
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)N2CCC[C@H]2C2CCC2)cc1
InChIInChI=1S/C16H19NO3/c18-15(12-6-8-13(9-7-12)16(19)20)17-10-2-5-14(17)11-3-1-4-11/h6-9,11,14H,1-5,10H2,(H,19,20)/t14-/m0/s1
InChIKeyVAFRVLNFCIOZNY-AWEZNQCLSA-N
XLogP2.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid
CID 81360754
4-[(2S)-2-(oxan-4-yl)pyrrolidine-1-carbonyl]benzoic acid
CID 129470732
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
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-(4-hydroxypiperidin-1-yl)phenyl]methanone
CID 111540435
(2-cyclopropylpyrrolidin-1-yl)-(4-fluorophenyl)methanone
CID 110871773
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl(pyridin-4-yl)methanone
CID 42892856
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)benzoic acid
CID 65319992
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-(aminomethyl)phenyl]methanone
CID 43627930
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)-1H-pyridin-2-one
CID 65320539
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-amino-3-hydroxyphenyl)methanone
CID 107075495

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid?
The IUPAC name of 4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid (CID 124701022) is 4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid?
The canonical SMILES for 4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid is O=C(O)c1ccc(C(=O)N2CCC[C@H]2C2CCC2)cc1.
What is the InChIKey of 4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid?
The InChIKey is VAFRVLNFCIOZNY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19NO3/c18-15(12-6-8-13(9-7-12)16(19)20)17-10-2-5-14(17)11-3-1-4-11/h6-9,11,14H,1-5,10H2,(H,19,20)/t14-/m0/s1.
What are the key properties of 4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid?
4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid has a molecular weight of 273.33 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 124701022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).