3,3-dimethyl-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)butan-1-one

C14H25NO2 — CID 171938541

IUPAC3,3-dimethyl-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)butan-1-one
SMILESCN1C2COCC1CC(C(=O)CC(C)(C)C)C2
InChIInChI=1S/C14H25NO2/c1-14(2,3)7-13(16)10-5-11-8-17-9-12(6-10)15(11)4/h10-12H,5-9H2,1-4H3
InChIKeyZJTRWKGTUGVGEJ-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.10
Rot. Bonds2

About 3,3-dimethyl-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)butan-1-one

3,3-dimethyl-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)butan-1-one (PubChem CID 171938541) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 3,3-dimethyl-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)butan-1-one
PubChem CID171938541
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name3,3-dimethyl-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)butan-1-one
SMILESCN1C2COCC1CC(C(=O)CC(C)(C)C)C2
InChIInChI=1S/C14H25NO2/c1-14(2,3)7-13(16)10-5-11-8-17-9-12(6-10)15(11)4/h10-12H,5-9H2,1-4H3
InChIKeyZJTRWKGTUGVGEJ-UHFFFAOYSA-N
XLogP2.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,4-dimethyl-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one
CID 171937984
4-methoxy-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)butan-1-one
CID 171938492
cyclopropyl-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171939019
3-(2-ethoxyethoxy)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propan-1-one
CID 171945281
2-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)acetic acid
CID 67212704
2-(3,4-difluorophenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone
CID 171947590
2-(2-fluoro-3-methylphenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone
CID 171948082
2-(4-fluoro-2-methylphenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone
CID 171948131
tert-butyl 7-(4,4-dimethylpentanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937987
(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 2,2-difluoropropanoate
CID 71232343
3,3-dimethyl-1-(1-propan-2-ylazetidin-3-yl)butan-1-one
CID 59216544
tert-butyl 7-(3-ethylpentanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938011

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)butan-1-one?
The IUPAC name of 3,3-dimethyl-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)butan-1-one (CID 171938541) is 3,3-dimethyl-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)butan-1-one is CN1C2COCC1CC(C(=O)CC(C)(C)C)C2.
What is the InChIKey of 3,3-dimethyl-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)butan-1-one?
The InChIKey is ZJTRWKGTUGVGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-14(2,3)7-13(16)10-5-11-8-17-9-12(6-10)15(11)4/h10-12H,5-9H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)butan-1-one?
3,3-dimethyl-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)butan-1-one has a molecular weight of 239.36 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)butan-1-one is sourced from PubChem (CID 171938541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).