(2S)-1-benzoylpyrrolidine-2-carboxylate

C12H12NO3- — CID 6988238

IUPAC(2S)-1-benzoylpyrrolidine-2-carboxylate
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)/p-1/t10-/m0/s1
InChIKeyRQYKQWFHJOBBAO-JTQLQIEISA-M
MW218.23 g/mol
LogP0.04
Rot. Bonds2

About (2S)-1-benzoylpyrrolidine-2-carboxylate

(2S)-1-benzoylpyrrolidine-2-carboxylate (PubChem CID 6988238) has the molecular formula C12H12NO3- and a molecular weight of 218.23 g/mol. Its IUPAC name is (2S)-1-benzoylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2S)-1-benzoylpyrrolidine-2-carboxylate
PubChem CID6988238
Molecular FormulaC12H12NO3-
Molecular Weight218.23 g/mol
Exact Mass218.08
IUPAC Name(2S)-1-benzoylpyrrolidine-2-carboxylate
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)/p-1/t10-/m0/s1
InChIKeyRQYKQWFHJOBBAO-JTQLQIEISA-M
XLogP0.04
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(4-bromobenzoyl)pyrrolidin-2-yl]-phenylmethanone
CID 110357643
[1-(4-methylbenzoyl)pyrrolidin-2-yl]-phenylmethanone
CID 110357637
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate
CID 81002194
tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate
CID 81004052
(2S)-1-benzoyl-N-methoxypyrrolidine-2-carboxamide
CID 11345650
1-benzoyl-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide
CID 119503511
1-(3,5-dinitrobenzoyl)pyrrolidine-2-carboxylate
CID 78595854
2-(1-benzoylpyrrolidin-2-yl)-N-cyclohexyl-2-oxoacetamide
CID 67878467
(3-aminopiperidin-1-yl)-(1-benzoylpyrrolidin-2-yl)methanone
CID 119380930
N-(3-aminobutyl)-1-benzoylpyrrolidine-2-carboxamide
CID 119498752
(2R)-1-benzoyl-N-(2-fluorophenyl)pyrrolidine-2-carboxamide
CID 51605160

Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzoylpyrrolidine-2-carboxylate?
The IUPAC name of (2S)-1-benzoylpyrrolidine-2-carboxylate (CID 6988238) is (2S)-1-benzoylpyrrolidine-2-carboxylate.
What is the SMILES notation for (2S)-1-benzoylpyrrolidine-2-carboxylate?
The canonical SMILES for (2S)-1-benzoylpyrrolidine-2-carboxylate is O=C([O-])[C@@H]1CCCN1C(=O)c1ccccc1.
What is the InChIKey of (2S)-1-benzoylpyrrolidine-2-carboxylate?
The InChIKey is RQYKQWFHJOBBAO-JTQLQIEISA-M. 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)/p-1/t10-/m0/s1.
What are the key properties of (2S)-1-benzoylpyrrolidine-2-carboxylate?
(2S)-1-benzoylpyrrolidine-2-carboxylate has a molecular weight of 218.23 g/mol, XLogP of 0.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 6988238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).