(3S)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid

C13H14BrNO3 — CID 94068718

IUPAC(3S)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cc(N2C[C@@H](C(=O)O)CC2=O)cc(C)c1Br
InChIInChI=1S/C13H14BrNO3/c1-7-3-10(4-8(2)12(7)14)15-6-9(13(17)18)5-11(15)16/h3-4,9H,5-6H2,1-2H3,(H,17,18)/t9-/m0/s1
InChIKeyFTFLFGSVAXMLDC-VIFPVBQESA-N
MW312.16 g/mol
LogP2.50
Rot. Bonds2

About (3S)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid

(3S)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 94068718) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is (3S)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID94068718
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name(3S)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cc(N2C[C@@H](C(=O)O)CC2=O)cc(C)c1Br
InChIInChI=1S/C13H14BrNO3/c1-7-3-10(4-8(2)12(7)14)15-6-9(13(17)18)5-11(15)16/h3-4,9H,5-6H2,1-2H3,(H,17,18)/t9-/m0/s1
InChIKeyFTFLFGSVAXMLDC-VIFPVBQESA-N
XLogP2.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 50880512
1-(4-bromo-3-ethyl-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 50880480
(3S)-1-(3-ethyl-4-iodo-5-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94068742
1-(4-methoxy-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 54964606
(3S)-1-(3-amino-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076155
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
(3R)-1-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378747
1-(2-amino-5-bromo-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691005
(3S)-1-(3,5-dichloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076252
1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692144
1-(3,5-dichloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 50874094
1-(3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691184

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 94068718) is (3S)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid is Cc1cc(N2C[C@@H](C(=O)O)CC2=O)cc(C)c1Br.
What is the InChIKey of (3S)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is FTFLFGSVAXMLDC-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-7-3-10(4-8(2)12(7)14)15-6-9(13(17)18)5-11(15)16/h3-4,9H,5-6H2,1-2H3,(H,17,18)/t9-/m0/s1.
What are the key properties of (3S)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
(3S)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 312.16 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 94068718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).