(2S,3S)-2-(3-bromophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid

C12H12BrNO3 — CID 102534139

IUPAC(2S,3S)-2-(3-bromophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccc(Br)c1
InChIInChI=1S/C12H12BrNO3/c1-14-10(15)6-9(12(16)17)11(14)7-3-2-4-8(13)5-7/h2-5,9,11H,6H2,1H3,(H,16,17)/t9-,11+/m0/s1
InChIKeyIWZTUAKGAAAFBP-GXSJLCMTSA-N
MW298.14 g/mol
LogP2.05
Rot. Bonds2

About (2S,3S)-2-(3-bromophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid

(2S,3S)-2-(3-bromophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 102534139) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is (2S,3S)-2-(3-bromophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-(3-bromophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
PubChem CID102534139
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name(2S,3S)-2-(3-bromophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccc(Br)c1
InChIInChI=1S/C12H12BrNO3/c1-14-10(15)6-9(12(16)17)11(14)7-3-2-4-8(13)5-7/h2-5,9,11H,6H2,1H3,(H,16,17)/t9-,11+/m0/s1
InChIKeyIWZTUAKGAAAFBP-GXSJLCMTSA-N
XLogP2.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3S)-2-(3,4-dichlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 94772115
(2R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid;(3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 160516256
(2R,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 671219
(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 95358867
(2R,3R)-2-(4-ethylphenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 94769672
(2R,3S)-2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 95242214
(2S,3R)-2-(3-chlorophenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid
CID 95358886
(2R,3R)-2-(3-bromophenyl)-5-oxooxolane-3-carboxylic acid
CID 97034636
cis-(1S,3R)-3-[[2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676976
cis-(1R,3S)-3-[[2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120679019
2-(3-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxylic acid
CID 63379294
2-[[2-(3-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
CID 119359150

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(3-bromophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-(3-bromophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid (CID 102534139) is (2S,3S)-2-(3-bromophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-(3-bromophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-(3-bromophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid is CN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccc(Br)c1.
What is the InChIKey of (2S,3S)-2-(3-bromophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is IWZTUAKGAAAFBP-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-14-10(15)6-9(12(16)17)11(14)7-3-2-4-8(13)5-7/h2-5,9,11H,6H2,1H3,(H,16,17)/t9-,11+/m0/s1.
What are the key properties of (2S,3S)-2-(3-bromophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid?
(2S,3S)-2-(3-bromophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 298.14 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(3-bromophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 102534139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).