4-benzoylpyrrolidine-3-carboxylic acid

C12H13NO3 — CID 3573006

IUPAC4-benzoylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNCC1C(=O)c1ccccc1
InChIInChI=1S/C12H13NO3/c14-11(8-4-2-1-3-5-8)9-6-13-7-10(9)12(15)16/h1-5,9-10,13H,6-7H2,(H,15,16)
InChIKeyVUNNQIJFMNTATG-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.79
Rot. Bonds3

About 4-benzoylpyrrolidine-3-carboxylic acid

4-benzoylpyrrolidine-3-carboxylic acid (PubChem CID 3573006) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 4-benzoylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-benzoylpyrrolidine-3-carboxylic acid
PubChem CID3573006
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name4-benzoylpyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNCC1C(=O)c1ccccc1
InChIInChI=1S/C12H13NO3/c14-11(8-4-2-1-3-5-8)9-6-13-7-10(9)12(15)16/h1-5,9-10,13H,6-7H2,(H,15,16)
InChIKeyVUNNQIJFMNTATG-UHFFFAOYSA-N
XLogP0.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,2S)-2-benzoylcyclopropane-1-carboxylic acid
CID 899673
[(1R,2R)-2-benzoylcyclopropyl]-phenylmethanone
CID 12564065
[5-benzoyl-4-(2,3-dimethylphenyl)piperidin-3-yl]-phenylmethanone
CID 16725568
(1S,6R)-6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 744231
(3S,4R)-4-(benzenesulfonyl)pyrrolidine-3-carboxylic acid
CID 97184046
benzoic acid;(3R,4R)-3,4-dimethylpyrrolidine
CID 173423952
[(3S,4S)-4-benzoyl-1-phenylpyrrolidin-3-yl]-phenylmethanone
CID 1481130
(3R,4R)-4-(2-phenylethyl)pyrrolidine-3-carboxylic acid
CID 57367804
(1S,2S,4S)-2-benzoyl-4-phenylcyclohexane-1-carboxylic acid
CID 101034358
(2-methylcyclohexyl)-phenylmethanone
CID 13148606
phenyl-[(3R)-pyrrolidin-3-yl]methanone
CID 86327261
(4-tert-butylphenyl)-(4-methylpyrrolidin-3-yl)methanone
CID 116572660

Frequently Asked Questions

What is the IUPAC name of 4-benzoylpyrrolidine-3-carboxylic acid?
The IUPAC name of 4-benzoylpyrrolidine-3-carboxylic acid (CID 3573006) is 4-benzoylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-benzoylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-benzoylpyrrolidine-3-carboxylic acid is O=C(O)C1CNCC1C(=O)c1ccccc1.
What is the InChIKey of 4-benzoylpyrrolidine-3-carboxylic acid?
The InChIKey is VUNNQIJFMNTATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c14-11(8-4-2-1-3-5-8)9-6-13-7-10(9)12(15)16/h1-5,9-10,13H,6-7H2,(H,15,16).
What are the key properties of 4-benzoylpyrrolidine-3-carboxylic acid?
4-benzoylpyrrolidine-3-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 3573006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).