(3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid

C13H15NO3 — CID 715855

IUPAC(3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cc(C)cc(N2C[C@@H](C(=O)O)CC2=O)c1
InChIInChI=1S/C13H15NO3/c1-8-3-9(2)5-11(4-8)14-7-10(13(16)17)6-12(14)15/h3-5,10H,6-7H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyZVYUEYJQRCOJDI-JTQLQIEISA-N
MW233.27 g/mol
LogP1.74
Rot. Bonds2

About (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid

(3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 715855) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID715855
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cc(C)cc(N2C[C@@H](C(=O)O)CC2=O)c1
InChIInChI=1S/C13H15NO3/c1-8-3-9(2)5-11(4-8)14-7-10(13(16)17)6-12(14)15/h3-5,10H,6-7H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyZVYUEYJQRCOJDI-JTQLQIEISA-N
XLogP1.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 715855) is (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid is Cc1cc(C)cc(N2C[C@@H](C(=O)O)CC2=O)c1.
What is the InChIKey of (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is ZVYUEYJQRCOJDI-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15NO3/c1-8-3-9(2)5-11(4-8)14-7-10(13(16)17)6-12(14)15/h3-5,10H,6-7H2,1-2H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
(3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 715855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).