[[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-tert-butylbenzoate

C21H29NO2 — CID 2729126

IUPAC[[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)ON=C2C(C)(C)C3CC[C@]2(C)C3)cc1
InChIInChI=1S/C21H29NO2/c1-19(2,3)15-9-7-14(8-10-15)17(23)24-22-18-20(4,5)16-11-12-21(18,6)13-16/h7-10,16H,11-13H2,1-6H3/t16?,21-/m1/s1
InChIKeyQXORIDJTWWOMPZ-CAWMZFRYSA-N
MW327.47 g/mol
LogP5.34
Rot. Bonds2

About [[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-tert-butylbenzoate

[[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-tert-butylbenzoate (PubChem CID 2729126) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is [[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-tert-butylbenzoate
PubChem CID2729126
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name[[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)ON=C2C(C)(C)C3CC[C@]2(C)C3)cc1
InChIInChI=1S/C21H29NO2/c1-19(2,3)15-9-7-14(8-10-15)17(23)24-22-18-20(4,5)16-11-12-21(18,6)13-16/h7-10,16H,11-13H2,1-6H3/t16?,21-/m1/s1
InChIKeyQXORIDJTWWOMPZ-CAWMZFRYSA-N
XLogP5.34
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-tert-butylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[({[4-(Tert-butyl)cyclohexyliden]amino}oxy)carbonyl]-4-fluorobenzene
CID 1474470
2-{[(2,6-Difluorobenzoyl)oxy]imino}-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 5844541
(Propan-2-ylideneamino) 4-phenylbenzoate
CID 702521
1,7,7-trimethylbicyclo[2.2.1]heptan-2-one O-(4-methylbenzoyl)oxime
CID 6373579
(1R,4R,7S,Z)-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one O-(4-methylbenzoyl) oxime
CID 17572843
(4-fluorophenyl)({[(2E)-1,7,7-trimethylbicyclo[2.2.1]hept-2-ylidene]amino}oxy)methanone
CID 5752465
1,7,7-trimethylbicyclo[2.2.1]heptan-2-one O-(3-methylbenzoyl)oxime
CID 9590732
[(E)-[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-(trifluoromethyl)benzoate
CID 6364826
[(E)-1-(3,4-difluorophenyl)ethylideneamino] 4-tert-butylbenzoate
CID 9583123
[(1,3,3-Trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-tert-butylbenzoate
CID 4585590
[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-tert-butylbenzoate
CID 6022329
[(E)-(6-oxo-3-tricyclo[6.2.1.02,7]undeca-4,9-dienylidene)amino] benzoate
CID 15215989

Frequently Asked Questions

What is the IUPAC name of [[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-tert-butylbenzoate?
The IUPAC name of [[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-tert-butylbenzoate (CID 2729126) is [[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-tert-butylbenzoate.
What is the SMILES notation for [[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-tert-butylbenzoate?
The canonical SMILES for [[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)ON=C2C(C)(C)C3CC[C@]2(C)C3)cc1.
What is the InChIKey of [[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-tert-butylbenzoate?
The InChIKey is QXORIDJTWWOMPZ-CAWMZFRYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-19(2,3)15-9-7-14(8-10-15)17(23)24-22-18-20(4,5)16-11-12-21(18,6)13-16/h7-10,16H,11-13H2,1-6H3/t16?,21-/m1/s1.
What are the key properties of [[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-tert-butylbenzoate?
[[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-tert-butylbenzoate has a molecular weight of 327.47 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-tert-butylbenzoate is sourced from PubChem (CID 2729126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).