(1S,3R,4S)-3,6-dimethyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-one

C11H19NO — CID 91010228

IUPAC(1S,3R,4S)-3,6-dimethyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-one
SMILESCC1C(=O)[C@H]2C[C@@H]1N(C(C)C)[C@@H]2C
InChIInChI=1S/C11H19NO/c1-6(2)12-8(4)9-5-10(12)7(3)11(9)13/h6-10H,5H2,1-4H3/t7?,8-,9+,10+/m1/s1
InChIKeyWFNJZOUJTIOUOR-ZWBYMXEOSA-N
MW181.28 g/mol
LogP1.69
Rot. Bonds1

About (1S,3R,4S)-3,6-dimethyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-one

(1S,3R,4S)-3,6-dimethyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-one (PubChem CID 91010228) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (1S,3R,4S)-3,6-dimethyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-one.

Molecular Properties

Compound Name(1S,3R,4S)-3,6-dimethyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-one
PubChem CID91010228
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(1S,3R,4S)-3,6-dimethyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-one
SMILESCC1C(=O)[C@H]2C[C@@H]1N(C(C)C)[C@@H]2C
InChIInChI=1S/C11H19NO/c1-6(2)12-8(4)9-5-10(12)7(3)11(9)13/h6-10H,5H2,1-4H3/t7?,8-,9+,10+/m1/s1
InChIKeyWFNJZOUJTIOUOR-ZWBYMXEOSA-N
XLogP1.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-3,6-dimethyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-one?
The IUPAC name of (1S,3R,4S)-3,6-dimethyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-one (CID 91010228) is (1S,3R,4S)-3,6-dimethyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-one.
What is the SMILES notation for (1S,3R,4S)-3,6-dimethyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-one?
The canonical SMILES for (1S,3R,4S)-3,6-dimethyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-one is CC1C(=O)[C@H]2C[C@@H]1N(C(C)C)[C@@H]2C.
What is the InChIKey of (1S,3R,4S)-3,6-dimethyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-one?
The InChIKey is WFNJZOUJTIOUOR-ZWBYMXEOSA-N. The full InChI is InChI=1S/C11H19NO/c1-6(2)12-8(4)9-5-10(12)7(3)11(9)13/h6-10H,5H2,1-4H3/t7?,8-,9+,10+/m1/s1.
What are the key properties of (1S,3R,4S)-3,6-dimethyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-one?
(1S,3R,4S)-3,6-dimethyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-one has a molecular weight of 181.28 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-3,6-dimethyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptan-5-one is sourced from PubChem (CID 91010228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).