4-cyclobutyl-3-(3,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-2-yl)butan-2-one

C16H27NO — CID 142268271

IUPAC4-cyclobutyl-3-(3,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-2-yl)butan-2-one
SMILESCC(=O)C(CC1CCC1)C1C2C(CN1C)C2(C)C
InChIInChI=1S/C16H27NO/c1-10(18)12(8-11-6-5-7-11)15-14-13(9-17(15)4)16(14,2)3/h11-15H,5-9H2,1-4H3
InChIKeyRMUPEQDKPCLRPJ-UHFFFAOYSA-N
MW249.40 g/mol
LogP2.97
Rot. Bonds4

About 4-cyclobutyl-3-(3,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-2-yl)butan-2-one

4-cyclobutyl-3-(3,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-2-yl)butan-2-one (PubChem CID 142268271) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 4-cyclobutyl-3-(3,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-2-yl)butan-2-one.

Molecular Properties

Compound Name4-cyclobutyl-3-(3,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-2-yl)butan-2-one
PubChem CID142268271
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name4-cyclobutyl-3-(3,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-2-yl)butan-2-one
SMILESCC(=O)C(CC1CCC1)C1C2C(CN1C)C2(C)C
InChIInChI=1S/C16H27NO/c1-10(18)12(8-11-6-5-7-11)15-14-13(9-17(15)4)16(14,2)3/h11-15H,5-9H2,1-4H3
InChIKeyRMUPEQDKPCLRPJ-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2S,5R)-3,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde
CID 146214552
(2S,5S)-3,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carbaldehyde
CID 146214640
3-cyclobutyl-2-cyclopropylpropanoic acid
CID 115013430
1-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)hexane-1,4,5-trione
CID 158860601
(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)hexane-1,4,5-trione
CID 58132347
(1R,5S)-N-ethyl-3,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 172579800
4-amino-5-cyclobutylpentane-2,3-dione
CID 59655547
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 123706595
(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl(114C)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 57385698
3-(cyclopentylmethyl)-5-hydroxypentan-2-one
CID 103344013
(1R,2S)-N-[(2S)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2S)-2-(tert-butylcarbamoylamino)-3-methylbut-3-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 89282786
(3S)-5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3R)-1-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)hexane-1,4,5-trione
CID 158756364

Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-3-(3,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-2-yl)butan-2-one?
The IUPAC name of 4-cyclobutyl-3-(3,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-2-yl)butan-2-one (CID 142268271) is 4-cyclobutyl-3-(3,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-2-yl)butan-2-one.
What is the SMILES notation for 4-cyclobutyl-3-(3,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-2-yl)butan-2-one?
The canonical SMILES for 4-cyclobutyl-3-(3,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-2-yl)butan-2-one is CC(=O)C(CC1CCC1)C1C2C(CN1C)C2(C)C.
What is the InChIKey of 4-cyclobutyl-3-(3,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-2-yl)butan-2-one?
The InChIKey is RMUPEQDKPCLRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-10(18)12(8-11-6-5-7-11)15-14-13(9-17(15)4)16(14,2)3/h11-15H,5-9H2,1-4H3.
What are the key properties of 4-cyclobutyl-3-(3,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-2-yl)butan-2-one?
4-cyclobutyl-3-(3,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-2-yl)butan-2-one has a molecular weight of 249.40 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-3-(3,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-2-yl)butan-2-one is sourced from PubChem (CID 142268271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).