(3S)-1-benzoylpyrrolidine-3-carboxylic acid

C12H13NO3 — CID 92614961

IUPAC(3S)-1-benzoylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C12H13NO3/c14-11(9-4-2-1-3-5-9)13-7-6-10(8-13)12(15)16/h1-5,10H,6-8H2,(H,15,16)/t10-/m0/s1
InChIKeyGCFZAZFRGJPWMV-JTQLQIEISA-N
MW219.24 g/mol
LogP1.23
Rot. Bonds2

About (3S)-1-benzoylpyrrolidine-3-carboxylic acid

(3S)-1-benzoylpyrrolidine-3-carboxylic acid (PubChem CID 92614961) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (3S)-1-benzoylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-benzoylpyrrolidine-3-carboxylic acid
PubChem CID92614961
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(3S)-1-benzoylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C12H13NO3/c14-11(9-4-2-1-3-5-9)13-7-6-10(8-13)12(15)16/h1-5,10H,6-8H2,(H,15,16)/t10-/m0/s1
InChIKeyGCFZAZFRGJPWMV-JTQLQIEISA-N
XLogP1.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 124703559
1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63007152
(3R)-1-[4-(phenoxymethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 125135118
(3R)-1-(4-cyclopentylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125134764
1-(3-pyrrol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63031103
1-(2-aminobenzoyl)pyrrolidine-3-carboxylic acid
CID 22322640
(3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 129368662
1-(2-acetylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119353894
(3R)-1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 125134650
1-(4-cyclobutyloxybenzoyl)pyrrolidine-3-carboxylic acid
CID 119354149
1-(4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63005917
1-(1-benzoyl-3-methylpiperidine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 119355365

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzoylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-benzoylpyrrolidine-3-carboxylic acid (CID 92614961) is (3S)-1-benzoylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-benzoylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-benzoylpyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CCN(C(=O)c2ccccc2)C1.
What is the InChIKey of (3S)-1-benzoylpyrrolidine-3-carboxylic acid?
The InChIKey is GCFZAZFRGJPWMV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13NO3/c14-11(9-4-2-1-3-5-9)13-7-6-10(8-13)12(15)16/h1-5,10H,6-8H2,(H,15,16)/t10-/m0/s1.
What are the key properties of (3S)-1-benzoylpyrrolidine-3-carboxylic acid?
(3S)-1-benzoylpyrrolidine-3-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzoylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 92614961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).