(2S,4S)-1-(4-chlorophenyl)-4-methyl-5-oxopyrrolidine-2-carboxylic acid

C12H12ClNO3 — CID 139835169

IUPAC(2S,4S)-1-(4-chlorophenyl)-4-methyl-5-oxopyrrolidine-2-carboxylic acid
SMILESC[C@H]1C[C@@H](C(=O)O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C12H12ClNO3/c1-7-6-10(12(16)17)14(11(7)15)9-4-2-8(13)3-5-9/h2-5,7,10H,6H2,1H3,(H,16,17)/t7-,10-/m0/s1
InChIKeyXRYHVKDCMOQXCU-XVKPBYJWSA-N
MW253.69 g/mol
LogP2.17
Rot. Bonds2

About (2S,4S)-1-(4-chlorophenyl)-4-methyl-5-oxopyrrolidine-2-carboxylic acid

(2S,4S)-1-(4-chlorophenyl)-4-methyl-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 139835169) has the molecular formula C12H12ClNO3 and a molecular weight of 253.69 g/mol. Its IUPAC name is (2S,4S)-1-(4-chlorophenyl)-4-methyl-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(4-chlorophenyl)-4-methyl-5-oxopyrrolidine-2-carboxylic acid
PubChem CID139835169
Molecular FormulaC12H12ClNO3
Molecular Weight253.69 g/mol
Exact Mass253.05
IUPAC Name(2S,4S)-1-(4-chlorophenyl)-4-methyl-5-oxopyrrolidine-2-carboxylic acid
SMILESC[C@H]1C[C@@H](C(=O)O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C12H12ClNO3/c1-7-6-10(12(16)17)14(11(7)15)9-4-2-8(13)3-5-9/h2-5,7,10H,6H2,1H3,(H,16,17)/t7-,10-/m0/s1
InChIKeyXRYHVKDCMOQXCU-XVKPBYJWSA-N
XLogP2.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(4-chlorophenyl)-4-methyl-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(4-chlorophenyl)-4-methyl-5-oxopyrrolidine-2-carboxylic acid (CID 139835169) is (2S,4S)-1-(4-chlorophenyl)-4-methyl-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(4-chlorophenyl)-4-methyl-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(4-chlorophenyl)-4-methyl-5-oxopyrrolidine-2-carboxylic acid is C[C@H]1C[C@@H](C(=O)O)N(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of (2S,4S)-1-(4-chlorophenyl)-4-methyl-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is XRYHVKDCMOQXCU-XVKPBYJWSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-7-6-10(12(16)17)14(11(7)15)9-4-2-8(13)3-5-9/h2-5,7,10H,6H2,1H3,(H,16,17)/t7-,10-/m0/s1.
What are the key properties of (2S,4S)-1-(4-chlorophenyl)-4-methyl-5-oxopyrrolidine-2-carboxylic acid?
(2S,4S)-1-(4-chlorophenyl)-4-methyl-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 253.69 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(4-chlorophenyl)-4-methyl-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139835169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).