(3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid

C13H13NO4 — CID 2376771

IUPAC(3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(=O)c1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1
InChIInChI=1S/C13H13NO4/c1-8(15)9-2-4-11(5-3-9)14-7-10(13(17)18)6-12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeySQGYWRZISBCKMW-JTQLQIEISA-N
MW247.25 g/mol
LogP1.33
Rot. Bonds3

About (3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid

(3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 2376771) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is (3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID2376771
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name(3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(=O)c1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1
InChIInChI=1S/C13H13NO4/c1-8(15)9-2-4-11(5-3-9)14-7-10(13(17)18)6-12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeySQGYWRZISBCKMW-JTQLQIEISA-N
XLogP1.33
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 2376771) is (3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid is CC(=O)c1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1.
What is the InChIKey of (3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is SQGYWRZISBCKMW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13NO4/c1-8(15)9-2-4-11(5-3-9)14-7-10(13(17)18)6-12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)/t10-/m0/s1.
What are the key properties of (3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
(3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 2376771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).