4-tert-butyl-2-[(3-methoxy-3-methylpiperidin-1-yl)methyl]cyclohexan-1-one

C18H33NO2 — CID 107395079

IUPAC4-tert-butyl-2-[(3-methoxy-3-methylpiperidin-1-yl)methyl]cyclohexan-1-one
SMILESCOC1(C)CCCN(CC2CC(C(C)(C)C)CCC2=O)C1
InChIInChI=1S/C18H33NO2/c1-17(2,3)15-7-8-16(20)14(11-15)12-19-10-6-9-18(4,13-19)21-5/h14-15H,6-13H2,1-5H3
InChIKeyKXSONZZBRBLCFA-UHFFFAOYSA-N
MW295.47 g/mol
LogP3.52
Rot. Bonds3

About 4-tert-butyl-2-[(3-methoxy-3-methylpiperidin-1-yl)methyl]cyclohexan-1-one

4-tert-butyl-2-[(3-methoxy-3-methylpiperidin-1-yl)methyl]cyclohexan-1-one (PubChem CID 107395079) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is 4-tert-butyl-2-[(3-methoxy-3-methylpiperidin-1-yl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-tert-butyl-2-[(3-methoxy-3-methylpiperidin-1-yl)methyl]cyclohexan-1-one
PubChem CID107395079
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Name4-tert-butyl-2-[(3-methoxy-3-methylpiperidin-1-yl)methyl]cyclohexan-1-one
SMILESCOC1(C)CCCN(CC2CC(C(C)(C)C)CCC2=O)C1
InChIInChI=1S/C18H33NO2/c1-17(2,3)15-7-8-16(20)14(11-15)12-19-10-6-9-18(4,13-19)21-5/h14-15H,6-13H2,1-5H3
InChIKeyKXSONZZBRBLCFA-UHFFFAOYSA-N
XLogP3.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(3-methoxy-3-methylpiperidin-1-yl)methyl]cyclohexan-1-one?
The IUPAC name of 4-tert-butyl-2-[(3-methoxy-3-methylpiperidin-1-yl)methyl]cyclohexan-1-one (CID 107395079) is 4-tert-butyl-2-[(3-methoxy-3-methylpiperidin-1-yl)methyl]cyclohexan-1-one.
What is the SMILES notation for 4-tert-butyl-2-[(3-methoxy-3-methylpiperidin-1-yl)methyl]cyclohexan-1-one?
The canonical SMILES for 4-tert-butyl-2-[(3-methoxy-3-methylpiperidin-1-yl)methyl]cyclohexan-1-one is COC1(C)CCCN(CC2CC(C(C)(C)C)CCC2=O)C1.
What is the InChIKey of 4-tert-butyl-2-[(3-methoxy-3-methylpiperidin-1-yl)methyl]cyclohexan-1-one?
The InChIKey is KXSONZZBRBLCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO2/c1-17(2,3)15-7-8-16(20)14(11-15)12-19-10-6-9-18(4,13-19)21-5/h14-15H,6-13H2,1-5H3.
What are the key properties of 4-tert-butyl-2-[(3-methoxy-3-methylpiperidin-1-yl)methyl]cyclohexan-1-one?
4-tert-butyl-2-[(3-methoxy-3-methylpiperidin-1-yl)methyl]cyclohexan-1-one has a molecular weight of 295.47 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(3-methoxy-3-methylpiperidin-1-yl)methyl]cyclohexan-1-one is sourced from PubChem (CID 107395079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).