2-butanoyl-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one

C16H25NO2 — CID 613184

IUPAC2-butanoyl-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one
SMILESCCCC(=O)C1=C(N2CCCC2)CC(C)(C)CC1=O
InChIInChI=1S/C16H25NO2/c1-4-7-13(18)15-12(17-8-5-6-9-17)10-16(2,3)11-14(15)19/h4-11H2,1-3H3
InChIKeyJYAGJIGLOWLZBQ-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.09
Rot. Bonds4

About 2-butanoyl-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one

2-butanoyl-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one (PubChem CID 613184) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-butanoyl-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-butanoyl-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one
PubChem CID613184
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2-butanoyl-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one
SMILESCCCC(=O)C1=C(N2CCCC2)CC(C)(C)CC1=O
InChIInChI=1S/C16H25NO2/c1-4-7-13(18)15-12(17-8-5-6-9-17)10-16(2,3)11-14(15)19/h4-11H2,1-3H3
InChIKeyJYAGJIGLOWLZBQ-UHFFFAOYSA-N
XLogP3.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butanoyl-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one?
The IUPAC name of 2-butanoyl-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one (CID 613184) is 2-butanoyl-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one.
What is the SMILES notation for 2-butanoyl-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one?
The canonical SMILES for 2-butanoyl-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one is CCCC(=O)C1=C(N2CCCC2)CC(C)(C)CC1=O.
What is the InChIKey of 2-butanoyl-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one?
The InChIKey is JYAGJIGLOWLZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-4-7-13(18)15-12(17-8-5-6-9-17)10-16(2,3)11-14(15)19/h4-11H2,1-3H3.
What are the key properties of 2-butanoyl-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one?
2-butanoyl-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one has a molecular weight of 263.38 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butanoyl-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one is sourced from PubChem (CID 613184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).