[(E)-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] benzoate

C17H21NO2 — CID 6339508

IUPAC[(E)-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] benzoate
SMILESCC1(C)/C(=N/OC(=O)c2ccccc2)[C@]2(C)CC[C@H]1C2
InChIInChI=1S/C17H21NO2/c1-16(2)13-9-10-17(3,11-13)15(16)18-20-14(19)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/b18-15-/t13-,17+/m0/s1
InChIKeyHPTSZUFTNFLLNX-TZZOIZJYSA-N
MW271.36 g/mol
LogP4.05
Rot. Bonds2

About [(E)-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] benzoate

[(E)-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] benzoate (PubChem CID 6339508) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is [(E)-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] benzoate.

Molecular Properties

Compound Name[(E)-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] benzoate
PubChem CID6339508
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name[(E)-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] benzoate
SMILESCC1(C)/C(=N/OC(=O)c2ccccc2)[C@]2(C)CC[C@H]1C2
InChIInChI=1S/C17H21NO2/c1-16(2)13-9-10-17(3,11-13)15(16)18-20-14(19)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/b18-15-/t13-,17+/m0/s1
InChIKeyHPTSZUFTNFLLNX-TZZOIZJYSA-N
XLogP4.05
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 54.05
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'}

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Related Compounds

[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] benzoate
CID 3883785
[(E)-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclopropanecarboxylate
CID 6339509
methyl (NE)-N-[phenyl-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]methylidene]carbamate
CID 10638864
[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] benzoate
CID 4633669
(1S)-2,2-diphenyl-N-[(E)-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]cyclopropane-1-carboxamide
CID 98789597
(E)-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazine
CID 98298665
(1-methylcyclopropyl) benzoate
CID 14416714
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
[(3-tert-butylcyclobutylidene)amino] benzoate
CID 102015578
(1,2-dimethylcyclohexyl) benzoate
CID 67593313
(1-cyclohexylcyclohexyl) benzoate
CID 54286012
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683

Frequently Asked Questions

What is the IUPAC name of [(E)-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] benzoate?
The IUPAC name of [(E)-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] benzoate (CID 6339508) is [(E)-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] benzoate.
What is the SMILES notation for [(E)-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] benzoate?
The canonical SMILES for [(E)-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] benzoate is CC1(C)/C(=N/OC(=O)c2ccccc2)[C@]2(C)CC[C@H]1C2.
What is the InChIKey of [(E)-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] benzoate?
The InChIKey is HPTSZUFTNFLLNX-TZZOIZJYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-16(2)13-9-10-17(3,11-13)15(16)18-20-14(19)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/b18-15-/t13-,17+/m0/s1.
What are the key properties of [(E)-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] benzoate?
[(E)-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] benzoate has a molecular weight of 271.36 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] benzoate is sourced from PubChem (CID 6339508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).