4-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pentan-1-one

C16H29NO — CID 102552576

IUPAC4-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pentan-1-one
SMILESCC(C)CCC(=O)N1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C16H29NO/c1-12(2)6-7-14(18)17-11-16(5)9-13(17)8-15(3,4)10-16/h12-13H,6-11H2,1-5H3
InChIKeyUDEZXSILUHVRMC-UHFFFAOYSA-N
MW251.41 g/mol
LogP3.85
Rot. Bonds3

About 4-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pentan-1-one

4-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pentan-1-one (PubChem CID 102552576) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 4-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pentan-1-one.

Molecular Properties

Compound Name4-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pentan-1-one
PubChem CID102552576
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name4-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pentan-1-one
SMILESCC(C)CCC(=O)N1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C16H29NO/c1-12(2)6-7-14(18)17-11-16(5)9-13(17)8-15(3,4)10-16/h12-13H,6-11H2,1-5H3
InChIKeyUDEZXSILUHVRMC-UHFFFAOYSA-N
XLogP3.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one
CID 98511634
5-hydroxy-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pentan-1-one
CID 79198764
2-amino-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 7268032
2-amino-4-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pentan-1-one
CID 54873392
1-O-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-O-[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] (E)-but-2-enedioate
CID 25389743
2-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid
CID 2375158
2-[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid
CID 7673906
1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl chloride
CID 54116057
ethane;1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 145255334
(2S)-2-amino-3-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-1-one;hydrochloride
CID 119261787
2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
CID 3154303
(2S)-2-amino-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)hexan-1-one
CID 103830822

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pentan-1-one?
The IUPAC name of 4-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pentan-1-one (CID 102552576) is 4-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pentan-1-one.
What is the SMILES notation for 4-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pentan-1-one?
The canonical SMILES for 4-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pentan-1-one is CC(C)CCC(=O)N1CC2(C)CC1CC(C)(C)C2.
What is the InChIKey of 4-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pentan-1-one?
The InChIKey is UDEZXSILUHVRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-12(2)6-7-14(18)17-11-16(5)9-13(17)8-15(3,4)10-16/h12-13H,6-11H2,1-5H3.
What are the key properties of 4-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pentan-1-one?
4-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pentan-1-one has a molecular weight of 251.41 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pentan-1-one is sourced from PubChem (CID 102552576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).