(1S,5R)-1,8,8-trimethyl-4-(methylamino)bicyclo[3.2.1]oct-3-en-2-one

C12H19NO — CID 51521347

IUPAC(1S,5R)-1,8,8-trimethyl-4-(methylamino)bicyclo[3.2.1]oct-3-en-2-one
SMILESCNC1=CC(=O)[C@@]2(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C12H19NO/c1-11(2)8-5-6-12(11,3)10(14)7-9(8)13-4/h7-8,13H,5-6H2,1-4H3/t8-,12+/m0/s1
InChIKeyWQHCYIBYVPYNAO-QPUJVOFHSA-N
MW193.29 g/mol
LogP2.11
Rot. Bonds1

About (1S,5R)-1,8,8-trimethyl-4-(methylamino)bicyclo[3.2.1]oct-3-en-2-one

(1S,5R)-1,8,8-trimethyl-4-(methylamino)bicyclo[3.2.1]oct-3-en-2-one (PubChem CID 51521347) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (1S,5R)-1,8,8-trimethyl-4-(methylamino)bicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1S,5R)-1,8,8-trimethyl-4-(methylamino)bicyclo[3.2.1]oct-3-en-2-one
PubChem CID51521347
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(1S,5R)-1,8,8-trimethyl-4-(methylamino)bicyclo[3.2.1]oct-3-en-2-one
SMILESCNC1=CC(=O)[C@@]2(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C12H19NO/c1-11(2)8-5-6-12(11,3)10(14)7-9(8)13-4/h7-8,13H,5-6H2,1-4H3/t8-,12+/m0/s1
InChIKeyWQHCYIBYVPYNAO-QPUJVOFHSA-N
XLogP2.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1,8,8-trimethyl-4-(methylamino)bicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1S,5R)-1,8,8-trimethyl-4-(methylamino)bicyclo[3.2.1]oct-3-en-2-one (CID 51521347) is (1S,5R)-1,8,8-trimethyl-4-(methylamino)bicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1S,5R)-1,8,8-trimethyl-4-(methylamino)bicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1S,5R)-1,8,8-trimethyl-4-(methylamino)bicyclo[3.2.1]oct-3-en-2-one is CNC1=CC(=O)[C@@]2(C)CC[C@@H]1C2(C)C.
What is the InChIKey of (1S,5R)-1,8,8-trimethyl-4-(methylamino)bicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is WQHCYIBYVPYNAO-QPUJVOFHSA-N. The full InChI is InChI=1S/C12H19NO/c1-11(2)8-5-6-12(11,3)10(14)7-9(8)13-4/h7-8,13H,5-6H2,1-4H3/t8-,12+/m0/s1.
What are the key properties of (1S,5R)-1,8,8-trimethyl-4-(methylamino)bicyclo[3.2.1]oct-3-en-2-one?
(1S,5R)-1,8,8-trimethyl-4-(methylamino)bicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 193.29 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1,8,8-trimethyl-4-(methylamino)bicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 51521347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).