1-[(1R,5S)-1,4,4-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]ethanone

C12H21NO — CID 146136171

IUPAC1-[(1R,5S)-1,4,4-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]ethanone
SMILESCC(=O)N1C[C@]2(C)CC[C@@H](C2)C1(C)C
InChIInChI=1S/C12H21NO/c1-9(14)13-8-12(4)6-5-10(7-12)11(13,2)3/h10H,5-8H2,1-4H3/t10-,12+/m0/s1
InChIKeyWBXBEMTZFNBMCM-CMPLNLGQSA-N
MW195.31 g/mol
LogP2.43
Rot. Bonds

About 1-[(1R,5S)-1,4,4-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]ethanone

1-[(1R,5S)-1,4,4-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]ethanone (PubChem CID 146136171) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-[(1R,5S)-1,4,4-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,5S)-1,4,4-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]ethanone
PubChem CID146136171
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-[(1R,5S)-1,4,4-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]ethanone
SMILESCC(=O)N1C[C@]2(C)CC[C@@H](C2)C1(C)C
InChIInChI=1S/C12H21NO/c1-9(14)13-8-12(4)6-5-10(7-12)11(13,2)3/h10H,5-8H2,1-4H3/t10-,12+/m0/s1
InChIKeyWBXBEMTZFNBMCM-CMPLNLGQSA-N
XLogP2.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[(1R,5S)-1,4,4-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]ethanone with MolForge

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Related Compounds

(3S)-4-acetyl-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylic acid
CID 102533934
(1S,3S,6R,7R)-4-acetyl-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxylic acid
CID 129408696
1-(5-amino-2,2-dimethylpiperidin-1-yl)ethanone
CID 115269503
ethane;1-[(8S)-8-methyl-5-azaspiro[3.5]nonan-5-yl]ethanone
CID 169125133
1-(1-propan-2-yl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone
CID 176769050
1-(9-azatricyclo[5.3.0.01,4]decan-9-yl)ethanone
CID 163688381
1-(1,5,5-trimethylpyrrolidin-2-yl)propan-2-one
CID 130027677
1-(3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethanone
CID 172577727
1-(1,7,7-trimethyl-1',1'-dioxospiro[bicyclo[2.2.1]heptane-2,3'-thiaziridine]-2'-yl)ethanone
CID 22336195
1-[(3R,5S)-5-methyl-1-oxa-2-azaspiro[2.5]octan-2-yl]ethanone
CID 45086479
1-(7-acetyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanone
CID 592389
1-[(4R)-4-hydroxy-3,3-dimethyl-9-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
CID 125011492

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-1,4,4-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]ethanone?
The IUPAC name of 1-[(1R,5S)-1,4,4-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]ethanone (CID 146136171) is 1-[(1R,5S)-1,4,4-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]ethanone.
What is the SMILES notation for 1-[(1R,5S)-1,4,4-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]ethanone?
The canonical SMILES for 1-[(1R,5S)-1,4,4-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]ethanone is CC(=O)N1C[C@]2(C)CC[C@@H](C2)C1(C)C.
What is the InChIKey of 1-[(1R,5S)-1,4,4-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]ethanone?
The InChIKey is WBXBEMTZFNBMCM-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H21NO/c1-9(14)13-8-12(4)6-5-10(7-12)11(13,2)3/h10H,5-8H2,1-4H3/t10-,12+/m0/s1.
What are the key properties of 1-[(1R,5S)-1,4,4-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]ethanone?
1-[(1R,5S)-1,4,4-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]ethanone has a molecular weight of 195.31 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-1,4,4-trimethyl-3-azabicyclo[3.2.1]octan-3-yl]ethanone is sourced from PubChem (CID 146136171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).