(3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl chloride

C12H11Cl2NO2 — CID 94075786

IUPAC(3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
SMILESCc1ccc(N2C[C@@H](C(=O)Cl)CC2=O)cc1Cl
InChIInChI=1S/C12H11Cl2NO2/c1-7-2-3-9(5-10(7)13)15-6-8(12(14)17)4-11(15)16/h2-3,5,8H,4,6H2,1H3/t8-/m0/s1
InChIKeySHLPKEYXIOGARY-QMMMGPOBSA-N
MW272.13 g/mol
LogP2.77
Rot. Bonds2

About (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl chloride

(3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl chloride (PubChem CID 94075786) has the molecular formula C12H11Cl2NO2 and a molecular weight of 272.13 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl chloride.

Molecular Properties

Compound Name(3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
PubChem CID94075786
Molecular FormulaC12H11Cl2NO2
Molecular Weight272.13 g/mol
Exact Mass271.02
IUPAC Name(3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
SMILESCc1ccc(N2C[C@@H](C(=O)Cl)CC2=O)cc1Cl
InChIInChI=1S/C12H11Cl2NO2/c1-7-2-3-9(5-10(7)13)15-6-8(12(14)17)4-11(15)16/h2-3,5,8H,4,6H2,1H3/t8-/m0/s1
InChIKeySHLPKEYXIOGARY-QMMMGPOBSA-N
XLogP2.77
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.13
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50873905
(3R)-N-tert-butyl-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7438206
1-(3-chloro-4-methylphenyl)-5-oxo-N-(1,2,4-triazol-4-yl)pyrrolidine-3-carboxamide
CID 17080821
(4S)-1-(3-chloro-4-methylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 9351913
methyl 2-[[(3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetate
CID 9351959
1-(3-chloro-4-methylphenyl)-N-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 84987956
1-(3-chloro-4-methylphenyl)-5-oxo-N-pyridin-4-ylpyrrolidine-3-carboxamide
CID 6462969
(3R)-1-(3-chloro-4-methylphenyl)-5-oxo-N-pentylpyrrolidine-3-carboxamide
CID 9351944
1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50874050
N-(3-acetamidophenyl)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17080885
(4-phenylphenyl) (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056799
(3S)-N-(2-bromophenyl)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7449865

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl chloride?
The IUPAC name of (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl chloride (CID 94075786) is (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl chloride.
What is the SMILES notation for (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl chloride?
The canonical SMILES for (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl chloride is Cc1ccc(N2C[C@@H](C(=O)Cl)CC2=O)cc1Cl.
What is the InChIKey of (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl chloride?
The InChIKey is SHLPKEYXIOGARY-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H11Cl2NO2/c1-7-2-3-9(5-10(7)13)15-6-8(12(14)17)4-11(15)16/h2-3,5,8H,4,6H2,1H3/t8-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl chloride?
(3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl chloride has a molecular weight of 272.13 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl chloride is sourced from PubChem (CID 94075786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).