3,4-dimethylpyrrolidine-1-carbonyl chloride

C7H12ClNO — CID 79886031

IUPAC3,4-dimethylpyrrolidine-1-carbonyl chloride
SMILESCC1CN(C(=O)Cl)CC1C
InChIInChI=1S/C7H12ClNO/c1-5-3-9(7(8)10)4-6(5)2/h5-6H,3-4H2,1-2H3
InChIKeyXOTSJJFSRMIRMT-UHFFFAOYSA-N
MW161.63 g/mol
LogP1.93
Rot. Bonds

About 3,4-dimethylpyrrolidine-1-carbonyl chloride

3,4-dimethylpyrrolidine-1-carbonyl chloride (PubChem CID 79886031) has the molecular formula C7H12ClNO and a molecular weight of 161.63 g/mol. Its IUPAC name is 3,4-dimethylpyrrolidine-1-carbonyl chloride.

Molecular Properties

Compound Name3,4-dimethylpyrrolidine-1-carbonyl chloride
PubChem CID79886031
Molecular FormulaC7H12ClNO
Molecular Weight161.63 g/mol
Exact Mass161.06
IUPAC Name3,4-dimethylpyrrolidine-1-carbonyl chloride
SMILESCC1CN(C(=O)Cl)CC1C
InChIInChI=1S/C7H12ClNO/c1-5-3-9(7(8)10)4-6(5)2/h5-6H,3-4H2,1-2H3
InChIKeyXOTSJJFSRMIRMT-UHFFFAOYSA-N
XLogP1.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.63
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,4-dimethylpyrrolidine-1-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

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylpyrrolidine-1-carbonyl chloride?
The IUPAC name of 3,4-dimethylpyrrolidine-1-carbonyl chloride (CID 79886031) is 3,4-dimethylpyrrolidine-1-carbonyl chloride.
What is the SMILES notation for 3,4-dimethylpyrrolidine-1-carbonyl chloride?
The canonical SMILES for 3,4-dimethylpyrrolidine-1-carbonyl chloride is CC1CN(C(=O)Cl)CC1C.
What is the InChIKey of 3,4-dimethylpyrrolidine-1-carbonyl chloride?
The InChIKey is XOTSJJFSRMIRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO/c1-5-3-9(7(8)10)4-6(5)2/h5-6H,3-4H2,1-2H3.
What are the key properties of 3,4-dimethylpyrrolidine-1-carbonyl chloride?
3,4-dimethylpyrrolidine-1-carbonyl chloride has a molecular weight of 161.63 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylpyrrolidine-1-carbonyl chloride is sourced from PubChem (CID 79886031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).