(1R,3R,4S)-3-(benzylideneamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C17H21NO — CID 10562980

IUPAC(1R,3R,4S)-3-(benzylideneamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@H]2/N=C/c1ccccc1
InChIInChI=1S/C17H21NO/c1-16(2)13-9-10-17(16,3)15(19)14(13)18-11-12-7-5-4-6-8-12/h4-8,11,13-14H,9-10H2,1-3H3/b18-11+/t13-,14-,17+/m1/s1
InChIKeyKKIQRVNFVAPJHW-OGMZKNKISA-N
MW255.36 g/mol
LogP3.50
Rot. Bonds2

About (1R,3R,4S)-3-(benzylideneamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

(1R,3R,4S)-3-(benzylideneamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 10562980) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is (1R,3R,4S)-3-(benzylideneamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,3R,4S)-3-(benzylideneamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID10562980
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name(1R,3R,4S)-3-(benzylideneamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@H]2/N=C/c1ccccc1
InChIInChI=1S/C17H21NO/c1-16(2)13-9-10-17(16,3)15(19)14(13)18-11-12-7-5-4-6-8-12/h4-8,11,13-14H,9-10H2,1-3H3/b18-11+/t13-,14-,17+/m1/s1
InChIKeyKKIQRVNFVAPJHW-OGMZKNKISA-N
XLogP3.50
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(1S,3R,4S)-3-diphenylphosphanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 102250401
(1S,3S,4R)-3-benzhydryl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 18389885
(1S,3R,4S)-3-benzhydryl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 7053658
(1R,3S,4S)-3-benzoyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98103353
(1R,3S)-3-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 131181862
(1R,3S,4S)-1,7,7-trimethyl-3-[(1R,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 98545590
(1S,3S,4S,5R)-4-hydroxy-3-[[(1S,3R,4S,5R)-4-hydroxy-1,8,8-trimethyl-2-oxo-3-bicyclo[3.2.1]octanyl]-phenylmethyl]-1,8,8-trimethylbicyclo[3.2.1]octan-2-one
CID 124767836
(1R,3S,4S)-3-chloro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 76963025
(3E)-3-benzylidene-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 18805078
dimethyl(phenyl)sulfanium;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate
CID 22508376
(1R,3S,4R)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 3006542
(1S)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 22831387

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-3-(benzylideneamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,3R,4S)-3-(benzylideneamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 10562980) is (1R,3R,4S)-3-(benzylideneamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,3R,4S)-3-(benzylideneamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,3R,4S)-3-(benzylideneamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@H]2/N=C/c1ccccc1.
What is the InChIKey of (1R,3R,4S)-3-(benzylideneamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is KKIQRVNFVAPJHW-OGMZKNKISA-N. The full InChI is InChI=1S/C17H21NO/c1-16(2)13-9-10-17(16,3)15(19)14(13)18-11-12-7-5-4-6-8-12/h4-8,11,13-14H,9-10H2,1-3H3/b18-11+/t13-,14-,17+/m1/s1.
What are the key properties of (1R,3R,4S)-3-(benzylideneamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(1R,3R,4S)-3-(benzylideneamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 255.36 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S)-3-(benzylideneamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 10562980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).