(3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl chloride

C12H12ClNO3 — CID 94075915

IUPAC(3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl chloride
SMILESCOc1ccccc1N1C[C@@H](C(=O)Cl)CC1=O
InChIInChI=1S/C12H12ClNO3/c1-17-10-5-3-2-4-9(10)14-7-8(12(13)16)6-11(14)15/h2-5,8H,6-7H2,1H3/t8-/m0/s1
InChIKeyRSPBVTVKYLMXBG-QMMMGPOBSA-N
MW253.69 g/mol
LogP1.81
Rot. Bonds3

About (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl chloride

(3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl chloride (PubChem CID 94075915) has the molecular formula C12H12ClNO3 and a molecular weight of 253.69 g/mol. Its IUPAC name is (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl chloride.

Molecular Properties

Compound Name(3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl chloride
PubChem CID94075915
Molecular FormulaC12H12ClNO3
Molecular Weight253.69 g/mol
Exact Mass253.05
IUPAC Name(3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl chloride
SMILESCOc1ccccc1N1C[C@@H](C(=O)Cl)CC1=O
InChIInChI=1S/C12H12ClNO3/c1-17-10-5-3-2-4-9(10)14-7-8(12(13)16)6-11(14)15/h2-5,8H,6-7H2,1H3/t8-/m0/s1
InChIKeyRSPBVTVKYLMXBG-QMMMGPOBSA-N
XLogP1.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2941796
ethyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075916
(4-methoxyphenyl) (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057175
4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 55345738
1-(2-methoxyphenyl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 18886001
(3R)-1-(2-methoxy-5-nitrophenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075980
benzyl (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7545638
N-(4-chloro-2-methoxy-5-methylphenyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 4787816
N-(3,4-dimethoxyphenyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51159017
(3R)-5-oxo-1-(2-piperidin-1-ylphenyl)pyrrolidine-3-carbonyl chloride
CID 94077588
(3S)-N-(4-iodophenyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1260458
(4R)-1-(2-methoxyphenyl)-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 8713514

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl chloride?
The IUPAC name of (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl chloride (CID 94075915) is (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl chloride.
What is the SMILES notation for (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl chloride?
The canonical SMILES for (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl chloride is COc1ccccc1N1C[C@@H](C(=O)Cl)CC1=O.
What is the InChIKey of (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl chloride?
The InChIKey is RSPBVTVKYLMXBG-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-17-10-5-3-2-4-9(10)14-7-8(12(13)16)6-11(14)15/h2-5,8H,6-7H2,1H3/t8-/m0/s1.
What are the key properties of (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl chloride?
(3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl chloride has a molecular weight of 253.69 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl chloride is sourced from PubChem (CID 94075915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).