2-[1-(3-methylbut-3-enyl)pyrrolidin-2-yl]cyclohexan-1-one

C15H25NO — CID 114472642

IUPAC2-[1-(3-methylbut-3-enyl)pyrrolidin-2-yl]cyclohexan-1-one
SMILESC=C(C)CCN1CCCC1C1CCCCC1=O
InChIInChI=1S/C15H25NO/c1-12(2)9-11-16-10-5-7-14(16)13-6-3-4-8-15(13)17/h13-14H,1,3-11H2,2H3
InChIKeyQAQIHCCUSYETEE-UHFFFAOYSA-N
MW235.37 g/mol
LogP3.18
Rot. Bonds4

About 2-[1-(3-methylbut-3-enyl)pyrrolidin-2-yl]cyclohexan-1-one

2-[1-(3-methylbut-3-enyl)pyrrolidin-2-yl]cyclohexan-1-one (PubChem CID 114472642) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is 2-[1-(3-methylbut-3-enyl)pyrrolidin-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[1-(3-methylbut-3-enyl)pyrrolidin-2-yl]cyclohexan-1-one
PubChem CID114472642
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name2-[1-(3-methylbut-3-enyl)pyrrolidin-2-yl]cyclohexan-1-one
SMILESC=C(C)CCN1CCCC1C1CCCCC1=O
InChIInChI=1S/C15H25NO/c1-12(2)9-11-16-10-5-7-14(16)13-6-3-4-8-15(13)17/h13-14H,1,3-11H2,2H3
InChIKeyQAQIHCCUSYETEE-UHFFFAOYSA-N
XLogP3.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-(2-oxocyclopentyl)pyrrolidin-1-yl]propanoate
CID 79544027
2-[1-(2-methylpropyl)pyrrolidin-2-yl]cyclohexan-1-one
CID 79548618
methyl 4-[2-(2-oxocyclohexyl)pyrrolidin-1-yl]butanoate
CID 79548843
2-[1-(2-methoxyethyl)piperidin-2-yl]cyclohexan-1-one
CID 79553024
N,N-dimethyl-4-[2-(2-oxocyclohexyl)piperidin-1-yl]butanamide
CID 79541365
2-(1-octylpiperidin-2-yl)cyclohexan-1-one
CID 79539887
2-[1-[2-(2-methoxyethoxy)ethyl]pyrrolidin-2-yl]cyclohexan-1-one
CID 79546607
2-(1-ethylpyrrolidin-2-yl)cyclopentan-1-one
CID 79543714
2-[1-[3-(2-methoxyethoxy)propyl]pyrrolidin-2-yl]cyclohexan-1-one
CID 103409847
2,2-dimethyl-4-[2-(2-oxocyclohexyl)piperidin-1-yl]butanenitrile
CID 79553731
N-cyclopropyl-3-[2-(2-oxocyclopentyl)piperidin-1-yl]propanamide
CID 79544799
2-[1-(2-hydroxypropyl)piperidin-2-yl]cyclohexan-1-one
CID 79553644

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylbut-3-enyl)pyrrolidin-2-yl]cyclohexan-1-one?
The IUPAC name of 2-[1-(3-methylbut-3-enyl)pyrrolidin-2-yl]cyclohexan-1-one (CID 114472642) is 2-[1-(3-methylbut-3-enyl)pyrrolidin-2-yl]cyclohexan-1-one.
What is the SMILES notation for 2-[1-(3-methylbut-3-enyl)pyrrolidin-2-yl]cyclohexan-1-one?
The canonical SMILES for 2-[1-(3-methylbut-3-enyl)pyrrolidin-2-yl]cyclohexan-1-one is C=C(C)CCN1CCCC1C1CCCCC1=O.
What is the InChIKey of 2-[1-(3-methylbut-3-enyl)pyrrolidin-2-yl]cyclohexan-1-one?
The InChIKey is QAQIHCCUSYETEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO/c1-12(2)9-11-16-10-5-7-14(16)13-6-3-4-8-15(13)17/h13-14H,1,3-11H2,2H3.
What are the key properties of 2-[1-(3-methylbut-3-enyl)pyrrolidin-2-yl]cyclohexan-1-one?
2-[1-(3-methylbut-3-enyl)pyrrolidin-2-yl]cyclohexan-1-one has a molecular weight of 235.37 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylbut-3-enyl)pyrrolidin-2-yl]cyclohexan-1-one is sourced from PubChem (CID 114472642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).