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

C14H23NO — CID 10262951

IUPAC(1R,4S)-1,7,7-trimethyl-3-(2-methylpropylimino)bicyclo[2.2.1]heptan-2-one
SMILESCC(C)C/N=C1\C(=O)[C@]2(C)CC[C@H]1C2(C)C
InChIInChI=1S/C14H23NO/c1-9(2)8-15-11-10-6-7-14(5,12(11)16)13(10,3)4/h9-10H,6-8H2,1-5H3/b15-11-/t10-,14+/m1/s1
InChIKeyTVHJEDJZIXFUEA-MFPSCPAYSA-N
MW221.34 g/mol
LogP3.11
Rot. Bonds2

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

(1R,4S)-1,7,7-trimethyl-3-(2-methylpropylimino)bicyclo[2.2.1]heptan-2-one (PubChem CID 10262951) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is (1R,4S)-1,7,7-trimethyl-3-(2-methylpropylimino)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4S)-1,7,7-trimethyl-3-(2-methylpropylimino)bicyclo[2.2.1]heptan-2-one
PubChem CID10262951
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name(1R,4S)-1,7,7-trimethyl-3-(2-methylpropylimino)bicyclo[2.2.1]heptan-2-one
SMILESCC(C)C/N=C1\C(=O)[C@]2(C)CC[C@H]1C2(C)C
InChIInChI=1S/C14H23NO/c1-9(2)8-15-11-10-6-7-14(5,12(11)16)13(10,3)4/h9-10H,6-8H2,1-5H3/b15-11-/t10-,14+/m1/s1
InChIKeyTVHJEDJZIXFUEA-MFPSCPAYSA-N
XLogP3.11
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(1R,3E,4S)-3-hydroxyimino-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 7271809
(3E)-1,7,7-trimethyl-3-(methylhydrazinylidene)bicyclo[2.2.1]heptan-2-one
CID 102377379
(1R,3E,4R)-1,7,7-trimethyl-3-(4-methylpentylidene)bicyclo[2.2.1]heptan-2-one
CID 23310151
1,7,7-trimethyl-3-phenyliminobicyclo[2.2.1]heptan-2-one
CID 611586
(3E)-3-(diphenylhydrazinylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 102191438
1,8,8-trimethylbicyclo[3.2.1]octane-2,3,4-trione
CID 13087895
(1S,4S)-N,4,7,7-tetramethyl-3-oxobicyclo[2.2.1]heptan-2-imine oxide
CID 23309785
1,7,7-trimethyl-3-[methyl(phenyl)hydrazinylidene]bicyclo[2.2.1]heptan-2-one
CID 3769781
1,1-dimethyl-3-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea
CID 6037975
(1S,3Z,4R)-1,7,7-trimethyl-3-[(4-methylphenyl)hydrazinylidene]bicyclo[2.2.1]heptan-2-one
CID 7064999
(1R,3Z,4R)-1,7,7-trimethyl-3-[(2Z)-2-[(1S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]ethylidene]bicyclo[2.2.1]heptan-2-one
CID 98103030
(1R,3Z,4S)-1,7,7-trimethyl-3-[(3Z)-3-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]propylidene]bicyclo[2.2.1]heptan-2-one
CID 93474253

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-1,7,7-trimethyl-3-(2-methylpropylimino)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4S)-1,7,7-trimethyl-3-(2-methylpropylimino)bicyclo[2.2.1]heptan-2-one (CID 10262951) is (1R,4S)-1,7,7-trimethyl-3-(2-methylpropylimino)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4S)-1,7,7-trimethyl-3-(2-methylpropylimino)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4S)-1,7,7-trimethyl-3-(2-methylpropylimino)bicyclo[2.2.1]heptan-2-one is CC(C)C/N=C1\C(=O)[C@]2(C)CC[C@H]1C2(C)C.
What is the InChIKey of (1R,4S)-1,7,7-trimethyl-3-(2-methylpropylimino)bicyclo[2.2.1]heptan-2-one?
The InChIKey is TVHJEDJZIXFUEA-MFPSCPAYSA-N. The full InChI is InChI=1S/C14H23NO/c1-9(2)8-15-11-10-6-7-14(5,12(11)16)13(10,3)4/h9-10H,6-8H2,1-5H3/b15-11-/t10-,14+/m1/s1.
What are the key properties of (1R,4S)-1,7,7-trimethyl-3-(2-methylpropylimino)bicyclo[2.2.1]heptan-2-one?
(1R,4S)-1,7,7-trimethyl-3-(2-methylpropylimino)bicyclo[2.2.1]heptan-2-one has a molecular weight of 221.34 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-1,7,7-trimethyl-3-(2-methylpropylimino)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 10262951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).