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

C21H29NO2 — CID 4585590

IUPAC[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-tert-butylbenzoate
SMILESCC12CCC(C1)C(C)(C)C2=NOC(=O)c1ccc(C(C)(C)C)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
InChIKeyQXORIDJTWWOMPZ-UHFFFAOYSA-N
MW327.47 g/mol
LogP5.34
Rot. Bonds2

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

[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-tert-butylbenzoate (PubChem CID 4585590) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is [(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-tert-butylbenzoate
PubChem CID4585590
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-tert-butylbenzoate
SMILESCC12CCC(C1)C(C)(C)C2=NOC(=O)c1ccc(C(C)(C)C)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
InChIKeyQXORIDJTWWOMPZ-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-tert-butylbenzoate?
The IUPAC name of [(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-tert-butylbenzoate (CID 4585590) is [(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-tert-butylbenzoate.
What is the SMILES notation for [(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-tert-butylbenzoate?
The canonical SMILES for [(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-tert-butylbenzoate is CC12CCC(C1)C(C)(C)C2=NOC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-tert-butylbenzoate?
The InChIKey is QXORIDJTWWOMPZ-UHFFFAOYSA-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.
What are the key properties of [(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-tert-butylbenzoate?
[(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 [(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-tert-butylbenzoate is sourced from PubChem (CID 4585590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).