(3S)-1-(4-carbonochloridoylphenyl)-5-oxopyrrolidine-3-carbonyl chloride

C12H9Cl2NO3 — CID 98128605

IUPAC(3S)-1-(4-carbonochloridoylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
SMILESO=C(Cl)c1ccc(N2C[C@@H](C(=O)Cl)CC2=O)cc1
InChIInChI=1S/C12H9Cl2NO3/c13-11(17)7-1-3-9(4-2-7)15-6-8(12(14)18)5-10(15)16/h1-4,8H,5-6H2/t8-/m0/s1
InChIKeyBJDSCMRQAMPSKL-QMMMGPOBSA-N
MW286.11 g/mol
LogP2.18
Rot. Bonds3

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

(3S)-1-(4-carbonochloridoylphenyl)-5-oxopyrrolidine-3-carbonyl chloride (PubChem CID 98128605) has the molecular formula C12H9Cl2NO3 and a molecular weight of 286.11 g/mol. Its IUPAC name is (3S)-1-(4-carbonochloridoylphenyl)-5-oxopyrrolidine-3-carbonyl chloride.

Molecular Properties

Compound Name(3S)-1-(4-carbonochloridoylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
PubChem CID98128605
Molecular FormulaC12H9Cl2NO3
Molecular Weight286.11 g/mol
Exact Mass285.00
IUPAC Name(3S)-1-(4-carbonochloridoylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
SMILESO=C(Cl)c1ccc(N2C[C@@H](C(=O)Cl)CC2=O)cc1
InChIInChI=1S/C12H9Cl2NO3/c13-11(17)7-1-3-9(4-2-7)15-6-8(12(14)18)5-10(15)16/h1-4,8H,5-6H2/t8-/m0/s1
InChIKeyBJDSCMRQAMPSKL-QMMMGPOBSA-N
XLogP2.18
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.11
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-oxo-1-(4-phenylphenyl)pyrrolidine-3-carbonyl chloride
CID 50873745
5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carbonyl chloride
CID 50879693
(3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075786
1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50873905
1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50874050
1-(4-carbamoylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 4914567
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50879370
(3S)-1-(3-iodophenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 99988733
(3R)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2376773
1-(9H-fluoren-2-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50879672
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
1-(4-aminophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697847

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-carbonochloridoylphenyl)-5-oxopyrrolidine-3-carbonyl chloride?
The IUPAC name of (3S)-1-(4-carbonochloridoylphenyl)-5-oxopyrrolidine-3-carbonyl chloride (CID 98128605) is (3S)-1-(4-carbonochloridoylphenyl)-5-oxopyrrolidine-3-carbonyl chloride.
What is the SMILES notation for (3S)-1-(4-carbonochloridoylphenyl)-5-oxopyrrolidine-3-carbonyl chloride?
The canonical SMILES for (3S)-1-(4-carbonochloridoylphenyl)-5-oxopyrrolidine-3-carbonyl chloride is O=C(Cl)c1ccc(N2C[C@@H](C(=O)Cl)CC2=O)cc1.
What is the InChIKey of (3S)-1-(4-carbonochloridoylphenyl)-5-oxopyrrolidine-3-carbonyl chloride?
The InChIKey is BJDSCMRQAMPSKL-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H9Cl2NO3/c13-11(17)7-1-3-9(4-2-7)15-6-8(12(14)18)5-10(15)16/h1-4,8H,5-6H2/t8-/m0/s1.
What are the key properties of (3S)-1-(4-carbonochloridoylphenyl)-5-oxopyrrolidine-3-carbonyl chloride?
(3S)-1-(4-carbonochloridoylphenyl)-5-oxopyrrolidine-3-carbonyl chloride has a molecular weight of 286.11 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-carbonochloridoylphenyl)-5-oxopyrrolidine-3-carbonyl chloride is sourced from PubChem (CID 98128605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).