1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl chloride

C11H18ClNO — CID 54116057

IUPAC1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl chloride
SMILESCC1(C)CC2CC(C)(CN2C(=O)Cl)C1
InChIInChI=1S/C11H18ClNO/c1-10(2)4-8-5-11(3,6-10)7-13(8)9(12)14/h8H,4-7H2,1-3H3
InChIKeyNKKVBKCOZLTBLI-UHFFFAOYSA-N
MW215.72 g/mol
LogP3.25
Rot. Bonds

About 1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl chloride

1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl chloride (PubChem CID 54116057) has the molecular formula C11H18ClNO and a molecular weight of 215.72 g/mol. Its IUPAC name is 1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl chloride.

Molecular Properties

Compound Name1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl chloride
PubChem CID54116057
Molecular FormulaC11H18ClNO
Molecular Weight215.72 g/mol
Exact Mass215.11
IUPAC Name1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl chloride
SMILESCC1(C)CC2CC(C)(CN2C(=O)Cl)C1
InChIInChI=1S/C11H18ClNO/c1-10(2)4-8-5-11(3,6-10)7-13(8)9(12)14/h8H,4-7H2,1-3H3
InChIKeyNKKVBKCOZLTBLI-UHFFFAOYSA-N
XLogP3.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.72
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 145255334
2-amino-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 7268032
1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one
CID 98511634
1-(3,5-dimethylpiperidin-1-yl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethane-1,2-dione
CID 108520590
(3,5-dibromophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 107980322
(4-chlorophenyl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98157724
(3-methylpyrrolidin-3-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 63143510
5-hydroxy-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pentan-1-one
CID 79198764
piperidin-1-ium-4-yl-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 7828248
(2S)-2-amino-3-methyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)butan-1-one;hydrochloride
CID 119261787
(1S,5S)-1,3,3-trimethyl-N-[4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 98089225
(3-methylpyrrolidin-3-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone;hydrochloride
CID 119670140

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl chloride?
The IUPAC name of 1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl chloride (CID 54116057) is 1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl chloride.
What is the SMILES notation for 1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl chloride?
The canonical SMILES for 1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl chloride is CC1(C)CC2CC(C)(CN2C(=O)Cl)C1.
What is the InChIKey of 1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl chloride?
The InChIKey is NKKVBKCOZLTBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNO/c1-10(2)4-8-5-11(3,6-10)7-13(8)9(12)14/h8H,4-7H2,1-3H3.
What are the key properties of 1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl chloride?
1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl chloride has a molecular weight of 215.72 g/mol, XLogP of 3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl chloride is sourced from PubChem (CID 54116057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).