1-(cyclohepten-1-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one

C16H27NO — CID 106651986

IUPAC1-(cyclohepten-1-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one
SMILESCCC(C)(C(=O)C1=CCCCCC1)N1CCCC1
InChIInChI=1S/C16H27NO/c1-3-16(2,17-12-8-9-13-17)15(18)14-10-6-4-5-7-11-14/h10H,3-9,11-13H2,1-2H3
InChIKeySKOLKTMMWIBHLI-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.71
Rot. Bonds4

About 1-(cyclohepten-1-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one

1-(cyclohepten-1-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one (PubChem CID 106651986) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-(cyclohepten-1-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name1-(cyclohepten-1-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one
PubChem CID106651986
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name1-(cyclohepten-1-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one
SMILESCCC(C)(C(=O)C1=CCCCCC1)N1CCCC1
InChIInChI=1S/C16H27NO/c1-3-16(2,17-12-8-9-13-17)15(18)14-10-6-4-5-7-11-14/h10H,3-9,11-13H2,1-2H3
InChIKeySKOLKTMMWIBHLI-UHFFFAOYSA-N
XLogP3.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohepten-1-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 1-(cyclohepten-1-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one (CID 106651986) is 1-(cyclohepten-1-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 1-(cyclohepten-1-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 1-(cyclohepten-1-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one is CCC(C)(C(=O)C1=CCCCCC1)N1CCCC1.
What is the InChIKey of 1-(cyclohepten-1-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one?
The InChIKey is SKOLKTMMWIBHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-3-16(2,17-12-8-9-13-17)15(18)14-10-6-4-5-7-11-14/h10H,3-9,11-13H2,1-2H3.
What are the key properties of 1-(cyclohepten-1-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one?
1-(cyclohepten-1-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one has a molecular weight of 249.40 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohepten-1-yl)-2-methyl-2-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 106651986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).