[4-(2-methylbutan-2-yl)cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone

C16H27NO — CID 155310379

IUPAC[4-(2-methylbutan-2-yl)cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone
SMILESCCC(C)(C)C1=CCC(C(=O)N2CCCC2)CC1
InChIInChI=1S/C16H27NO/c1-4-16(2,3)14-9-7-13(8-10-14)15(18)17-11-5-6-12-17/h9,13H,4-8,10-12H2,1-3H3
InChIKeyLNQPSPMJYNWUOQ-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.77
Rot. Bonds3

About [4-(2-methylbutan-2-yl)cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone

[4-(2-methylbutan-2-yl)cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 155310379) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is [4-(2-methylbutan-2-yl)cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(2-methylbutan-2-yl)cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone
PubChem CID155310379
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name[4-(2-methylbutan-2-yl)cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone
SMILESCCC(C)(C)C1=CCC(C(=O)N2CCCC2)CC1
InChIInChI=1S/C16H27NO/c1-4-16(2,3)14-9-7-13(8-10-14)15(18)17-11-5-6-12-17/h9,13H,4-8,10-12H2,1-3H3
InChIKeyLNQPSPMJYNWUOQ-UHFFFAOYSA-N
XLogP3.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [4-(2-methylbutan-2-yl)cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone 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 [4-(2-methylbutan-2-yl)cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-(2-methylbutan-2-yl)cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone (CID 155310379) is [4-(2-methylbutan-2-yl)cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-(2-methylbutan-2-yl)cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-(2-methylbutan-2-yl)cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone is CCC(C)(C)C1=CCC(C(=O)N2CCCC2)CC1.
What is the InChIKey of [4-(2-methylbutan-2-yl)cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is LNQPSPMJYNWUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-4-16(2,3)14-9-7-13(8-10-14)15(18)17-11-5-6-12-17/h9,13H,4-8,10-12H2,1-3H3.
What are the key properties of [4-(2-methylbutan-2-yl)cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone?
[4-(2-methylbutan-2-yl)cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 249.40 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylbutan-2-yl)cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 155310379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).