(3R,4S)-4-(2-chloro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid

C12H12ClNO4 — CID 155904610

IUPAC(3R,4S)-4-(2-chloro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@H]2CNC(=O)[C@@H]2C(=O)O)c(Cl)c1
InChIInChI=1S/C12H12ClNO4/c1-18-6-2-3-7(9(13)4-6)8-5-14-11(15)10(8)12(16)17/h2-4,8,10H,5H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m1/s1
InChIKeyICVAEZUMAVAQEO-PSASIEDQSA-N
MW269.68 g/mol
LogP1.26
Rot. Bonds3

About (3R,4S)-4-(2-chloro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid

(3R,4S)-4-(2-chloro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 155904610) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is (3R,4S)-4-(2-chloro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(2-chloro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
PubChem CID155904610
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name(3R,4S)-4-(2-chloro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@H]2CNC(=O)[C@@H]2C(=O)O)c(Cl)c1
InChIInChI=1S/C12H12ClNO4/c1-18-6-2-3-7(9(13)4-6)8-5-14-11(15)10(8)12(16)17/h2-4,8,10H,5H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m1/s1
InChIKeyICVAEZUMAVAQEO-PSASIEDQSA-N
XLogP1.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(2-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 82621815
(3R,4S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 118132861
(3S,4R)-4-(4-methoxyphenyl)-2-oxopiperidine-3-carboxylic acid
CID 140888273
methyl (4S)-4-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 134409869
4-(6-methoxy-3-pyridinyl)-2-oxopyrrolidine-3-carboxylic acid
CID 126643889
5-(2-chloro-5-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117392324
5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
CID 25005385
methyl 4-[(1R,2R)-2-(2-chloro-4-methoxyphenyl)cyclopropyl]benzoate
CID 124637359
2-(2-chloro-4-methoxyphenyl)-3-methylazetidine
CID 116822166
3-(2-chloro-4-methoxyphenyl)-1-azaspiro[4.5]decane-2,4-dione
CID 22327495
(2S)-2-(2-chloro-4-methoxyphenyl)oxirane
CID 95436380
(3aR,4S,5R,7aS)-5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5-tetrahydro-2H-isoindol-1-one
CID 58952448

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2-chloro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(2-chloro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid (CID 155904610) is (3R,4S)-4-(2-chloro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(2-chloro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(2-chloro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid is COc1ccc([C@H]2CNC(=O)[C@@H]2C(=O)O)c(Cl)c1.
What is the InChIKey of (3R,4S)-4-(2-chloro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is ICVAEZUMAVAQEO-PSASIEDQSA-N. The full InChI is InChI=1S/C12H12ClNO4/c1-18-6-2-3-7(9(13)4-6)8-5-14-11(15)10(8)12(16)17/h2-4,8,10H,5H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m1/s1.
What are the key properties of (3R,4S)-4-(2-chloro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid?
(3R,4S)-4-(2-chloro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 269.68 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2-chloro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155904610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).