(3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylic acid

C12H13NO4 — CID 23583733

IUPAC(3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(Cc2ccccc2)C(=O)[C@@H]1O
InChIInChI=1S/C12H13NO4/c14-10-9(12(16)17)7-13(11(10)15)6-8-4-2-1-3-5-8/h1-5,9-10,14H,6-7H2,(H,16,17)/t9-,10+/m0/s1
InChIKeyUBJHPSAPYOKSHT-VHSXEESVSA-N
MW235.24 g/mol
LogP0.09
Rot. Bonds3

About (3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylic acid

(3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 23583733) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylic acid
PubChem CID23583733
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(Cc2ccccc2)C(=O)[C@@H]1O
InChIInChI=1S/C12H13NO4/c14-10-9(12(16)17)7-13(11(10)15)6-8-4-2-1-3-5-8/h1-5,9-10,14H,6-7H2,(H,16,17)/t9-,10+/m0/s1
InChIKeyUBJHPSAPYOKSHT-VHSXEESVSA-N
XLogP0.09
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 ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylic acid (CID 23583733) is (3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(Cc2ccccc2)C(=O)[C@@H]1O.
What is the InChIKey of (3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is UBJHPSAPYOKSHT-VHSXEESVSA-N. The full InChI is InChI=1S/C12H13NO4/c14-10-9(12(16)17)7-13(11(10)15)6-8-4-2-1-3-5-8/h1-5,9-10,14H,6-7H2,(H,16,17)/t9-,10+/m0/s1.
What are the key properties of (3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylic acid?
(3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 23583733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).