(3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylic acid

C12H13NO4 — CID 118570434

IUPAC(3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@]1(O)CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C12H13NO4/c14-10-12(17,11(15)16)6-7-13(10)8-9-4-2-1-3-5-9/h1-5,17H,6-8H2,(H,15,16)/t12-/m0/s1
InChIKeyCSMDNBDZQXEEJL-LBPRGKRZSA-N
MW235.24 g/mol
LogP0.23
Rot. Bonds3

About (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylic acid

(3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 118570434) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylic acid
PubChem CID118570434
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@]1(O)CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C12H13NO4/c14-10-12(17,11(15)16)6-7-13(10)8-9-4-2-1-3-5-9/h1-5,17H,6-8H2,(H,15,16)/t12-/m0/s1
InChIKeyCSMDNBDZQXEEJL-LBPRGKRZSA-N
XLogP0.23
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 123926319
tert-butyl (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 101479674
(4R,5R)-7-benzyl-4-hydroxy-4-methyl-7-azaspiro[4.5]decan-6-one
CID 102522516
tert-butyl 1,3-dibenzyl-2-oxopyrrolidine-3-carboxylate
CID 142723670
5-benzyl-5-azaspiro[2.3]hexan-6-one
CID 11492070
2-benzyl-8-ethyl-2-azaspiro[4.5]decan-1-one
CID 126703053
1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid
CID 57484784
[(E)-3-(1-benzyl-3-ethyl-2-oxopyrrolidin-3-yl)prop-2-enyl] acetate
CID 122384978
2-[4-[(9-benzyl-10-oxo-1,9-diazaspiro[4.5]decan-1-yl)methyl]phenyl]acetic acid
CID 163311970
3-(azidomethyl)-1-benzyl-3-chloropyrrolidin-2-one
CID 132596319
2-benzyl-1-oxo-N-phenyl-2-azaspiro[4.4]non-7-ene-8-carboxamide
CID 11484787
1,4-dibenzyl-6-ethyl-6-phenyl-1,4-diazepane-5,7-dione
CID 11971389

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylic acid (CID 118570434) is (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylic acid is O=C(O)[C@]1(O)CCN(Cc2ccccc2)C1=O.
What is the InChIKey of (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is CSMDNBDZQXEEJL-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H13NO4/c14-10-12(17,11(15)16)6-7-13(10)8-9-4-2-1-3-5-9/h1-5,17H,6-8H2,(H,15,16)/t12-/m0/s1.
What are the key properties of (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylic acid?
(3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 118570434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).