2-[1-(3-methoxy-3-methylbutyl)piperidin-2-yl]cyclohexan-1-one

C17H31NO2 — CID 103033777

IUPAC2-[1-(3-methoxy-3-methylbutyl)piperidin-2-yl]cyclohexan-1-one
SMILESCOC(C)(C)CCN1CCCCC1C1CCCCC1=O
InChIInChI=1S/C17H31NO2/c1-17(2,20-3)11-13-18-12-7-6-9-15(18)14-8-4-5-10-16(14)19/h14-15H,4-13H2,1-3H3
InChIKeyJFSIQOCXMIMXPO-UHFFFAOYSA-N
MW281.44 g/mol
LogP3.42
Rot. Bonds5

About 2-[1-(3-methoxy-3-methylbutyl)piperidin-2-yl]cyclohexan-1-one

2-[1-(3-methoxy-3-methylbutyl)piperidin-2-yl]cyclohexan-1-one (PubChem CID 103033777) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 2-[1-(3-methoxy-3-methylbutyl)piperidin-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[1-(3-methoxy-3-methylbutyl)piperidin-2-yl]cyclohexan-1-one
PubChem CID103033777
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name2-[1-(3-methoxy-3-methylbutyl)piperidin-2-yl]cyclohexan-1-one
SMILESCOC(C)(C)CCN1CCCCC1C1CCCCC1=O
InChIInChI=1S/C17H31NO2/c1-17(2,20-3)11-13-18-12-7-6-9-15(18)14-8-4-5-10-16(14)19/h14-15H,4-13H2,1-3H3
InChIKeyJFSIQOCXMIMXPO-UHFFFAOYSA-N
XLogP3.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methoxy-3-methylbutyl)piperidin-2-yl]cyclohexan-1-one?
The IUPAC name of 2-[1-(3-methoxy-3-methylbutyl)piperidin-2-yl]cyclohexan-1-one (CID 103033777) is 2-[1-(3-methoxy-3-methylbutyl)piperidin-2-yl]cyclohexan-1-one.
What is the SMILES notation for 2-[1-(3-methoxy-3-methylbutyl)piperidin-2-yl]cyclohexan-1-one?
The canonical SMILES for 2-[1-(3-methoxy-3-methylbutyl)piperidin-2-yl]cyclohexan-1-one is COC(C)(C)CCN1CCCCC1C1CCCCC1=O.
What is the InChIKey of 2-[1-(3-methoxy-3-methylbutyl)piperidin-2-yl]cyclohexan-1-one?
The InChIKey is JFSIQOCXMIMXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-17(2,20-3)11-13-18-12-7-6-9-15(18)14-8-4-5-10-16(14)19/h14-15H,4-13H2,1-3H3.
What are the key properties of 2-[1-(3-methoxy-3-methylbutyl)piperidin-2-yl]cyclohexan-1-one?
2-[1-(3-methoxy-3-methylbutyl)piperidin-2-yl]cyclohexan-1-one has a molecular weight of 281.44 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methoxy-3-methylbutyl)piperidin-2-yl]cyclohexan-1-one is sourced from PubChem (CID 103033777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).