(1S,3S,4R)-1,7,7-trimethyl-3-(methylamino)bicyclo[2.2.1]heptan-2-one

C11H19NO — CID 23240115

IUPAC(1S,3S,4R)-1,7,7-trimethyl-3-(methylamino)bicyclo[2.2.1]heptan-2-one
SMILESCN[C@@H]1C(=O)[C@@]2(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C11H19NO/c1-10(2)7-5-6-11(10,3)9(13)8(7)12-4/h7-8,12H,5-6H2,1-4H3/t7-,8-,11+/m0/s1
InChIKeyWXBRKIBBHSULPF-DKCNOQQISA-N
MW181.28 g/mol
LogP1.60
Rot. Bonds1

About (1S,3S,4R)-1,7,7-trimethyl-3-(methylamino)bicyclo[2.2.1]heptan-2-one

(1S,3S,4R)-1,7,7-trimethyl-3-(methylamino)bicyclo[2.2.1]heptan-2-one (PubChem CID 23240115) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (1S,3S,4R)-1,7,7-trimethyl-3-(methylamino)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,3S,4R)-1,7,7-trimethyl-3-(methylamino)bicyclo[2.2.1]heptan-2-one
PubChem CID23240115
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(1S,3S,4R)-1,7,7-trimethyl-3-(methylamino)bicyclo[2.2.1]heptan-2-one
SMILESCN[C@@H]1C(=O)[C@@]2(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C11H19NO/c1-10(2)7-5-6-11(10,3)9(13)8(7)12-4/h7-8,12H,5-6H2,1-4H3/t7-,8-,11+/m0/s1
InChIKeyWXBRKIBBHSULPF-DKCNOQQISA-N
XLogP1.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,3S,4R)-1,7,7-trimethyl-3-(methylamino)bicyclo[2.2.1]heptan-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-1,7,7-trimethyl-3-(methylamino)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,3S,4R)-1,7,7-trimethyl-3-(methylamino)bicyclo[2.2.1]heptan-2-one (CID 23240115) is (1S,3S,4R)-1,7,7-trimethyl-3-(methylamino)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,3S,4R)-1,7,7-trimethyl-3-(methylamino)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,3S,4R)-1,7,7-trimethyl-3-(methylamino)bicyclo[2.2.1]heptan-2-one is CN[C@@H]1C(=O)[C@@]2(C)CC[C@@H]1C2(C)C.
What is the InChIKey of (1S,3S,4R)-1,7,7-trimethyl-3-(methylamino)bicyclo[2.2.1]heptan-2-one?
The InChIKey is WXBRKIBBHSULPF-DKCNOQQISA-N. The full InChI is InChI=1S/C11H19NO/c1-10(2)7-5-6-11(10,3)9(13)8(7)12-4/h7-8,12H,5-6H2,1-4H3/t7-,8-,11+/m0/s1.
What are the key properties of (1S,3S,4R)-1,7,7-trimethyl-3-(methylamino)bicyclo[2.2.1]heptan-2-one?
(1S,3S,4R)-1,7,7-trimethyl-3-(methylamino)bicyclo[2.2.1]heptan-2-one has a molecular weight of 181.28 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-1,7,7-trimethyl-3-(methylamino)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 23240115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).