(2S)-1-benzoylpyrrolidine-2-carboxylic acid

C12H13NO3 — CID 6988239

IUPAC(2S)-1-benzoylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1ccccc1
InChIInChI=1S/C12H13NO3/c14-11(9-5-2-1-3-6-9)13-8-4-7-10(13)12(15)16/h1-3,5-6,10H,4,7-8H2,(H,15,16)/t10-/m0/s1
InChIKeyRQYKQWFHJOBBAO-JTQLQIEISA-N
MW219.24 g/mol
LogP1.38
Rot. Bonds2

About (2S)-1-benzoylpyrrolidine-2-carboxylic acid

(2S)-1-benzoylpyrrolidine-2-carboxylic acid (PubChem CID 6988239) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (2S)-1-benzoylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-benzoylpyrrolidine-2-carboxylic acid
PubChem CID6988239
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(2S)-1-benzoylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1ccccc1
InChIInChI=1S/C12H13NO3/c14-11(9-5-2-1-3-6-9)13-8-4-7-10(13)12(15)16/h1-3,5-6,10H,4,7-8H2,(H,15,16)/t10-/m0/s1
InChIKeyRQYKQWFHJOBBAO-JTQLQIEISA-N
XLogP1.38
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 ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzoylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-benzoylpyrrolidine-2-carboxylic acid (CID 6988239) is (2S)-1-benzoylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-benzoylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-benzoylpyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1ccccc1.
What is the InChIKey of (2S)-1-benzoylpyrrolidine-2-carboxylic acid?
The InChIKey is RQYKQWFHJOBBAO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13NO3/c14-11(9-5-2-1-3-6-9)13-8-4-7-10(13)12(15)16/h1-3,5-6,10H,4,7-8H2,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-1-benzoylpyrrolidine-2-carboxylic acid?
(2S)-1-benzoylpyrrolidine-2-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzoylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 6988239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).