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

C12H21NO — CID 102518889

IUPAC(1S,3S,4R)-3-(dimethylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCN(C)[C@@H]1C(=O)[C@@]2(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C12H21NO/c1-11(2)8-6-7-12(11,3)10(14)9(8)13(4)5/h8-9H,6-7H2,1-5H3/t8-,9-,12+/m0/s1
InChIKeyCAJQHAUINVMHNT-HOTUBEGUSA-N
MW195.31 g/mol
LogP1.94
Rot. Bonds1

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

(1S,3S,4R)-3-(dimethylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 102518889) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (1S,3S,4R)-3-(dimethylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,3S,4R)-3-(dimethylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID102518889
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(1S,3S,4R)-3-(dimethylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCN(C)[C@@H]1C(=O)[C@@]2(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C12H21NO/c1-11(2)8-6-7-12(11,3)10(14)9(8)13(4)5/h8-9H,6-7H2,1-5H3/t8-,9-,12+/m0/s1
InChIKeyCAJQHAUINVMHNT-HOTUBEGUSA-N
XLogP1.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,3S,4R)-3-(dimethylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one with MolForge

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Related Compounds

(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
N,N-dimethyl-2-[methyl-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]propanamide
CID 24843738
(1R,3S,4S)-3-chloro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 76963025
(1R,3S,4R)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 3006542
(1R,3S)-3-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 131181862
(1S)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 22831387
(1R,4R)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 59390081
(1R,3S,4S)-1,7,7-trimethyl-3-[[(1S,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]diselanyl]bicyclo[2.2.1]heptan-2-one
CID 10895811
(1S,3R,4R)-1,7,7-trimethyl-3-[2-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptan-2-one
CID 98103053
(1S,3S,4R)-1,7,7-trimethyl-3-[2-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptan-2-one
CID 124768639
1,7,7-trimethyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)diselanyl]bicyclo[2.2.1]heptan-2-one
CID 85297663
(1R,4R)-1,7,7-trimethyl-3-[(1R,2S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl]bicyclo[2.2.1]heptan-2-one
CID 10936436

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-3-(dimethylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,3S,4R)-3-(dimethylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 102518889) is (1S,3S,4R)-3-(dimethylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,3S,4R)-3-(dimethylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,3S,4R)-3-(dimethylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CN(C)[C@@H]1C(=O)[C@@]2(C)CC[C@@H]1C2(C)C.
What is the InChIKey of (1S,3S,4R)-3-(dimethylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is CAJQHAUINVMHNT-HOTUBEGUSA-N. The full InChI is InChI=1S/C12H21NO/c1-11(2)8-6-7-12(11,3)10(14)9(8)13(4)5/h8-9H,6-7H2,1-5H3/t8-,9-,12+/m0/s1.
What are the key properties of (1S,3S,4R)-3-(dimethylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(1S,3S,4R)-3-(dimethylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 195.31 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-3-(dimethylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 102518889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).