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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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).