tert-butyl 3-(4-aminophenyl)-8-azabicyclo[3.2.1]oct-1-ene-8-carboxylate

C18H24N2O2 — CID 142395529

IUPACtert-butyl 3-(4-aminophenyl)-8-azabicyclo[3.2.1]oct-1-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2=CC(c3ccc(N)cc3)CC1CC2
InChIInChI=1S/C18H24N2O2/c1-18(2,3)22-17(21)20-15-8-9-16(20)11-13(10-15)12-4-6-14(19)7-5-12/h4-7,10,13,16H,8-9,11,19H2,1-3H3
InChIKeyZKMHREHPICYHPF-UHFFFAOYSA-N
MW300.40 g/mol
LogP4.04
Rot. Bonds1

About tert-butyl 3-(4-aminophenyl)-8-azabicyclo[3.2.1]oct-1-ene-8-carboxylate

tert-butyl 3-(4-aminophenyl)-8-azabicyclo[3.2.1]oct-1-ene-8-carboxylate (PubChem CID 142395529) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is tert-butyl 3-(4-aminophenyl)-8-azabicyclo[3.2.1]oct-1-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-aminophenyl)-8-azabicyclo[3.2.1]oct-1-ene-8-carboxylate
PubChem CID142395529
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Nametert-butyl 3-(4-aminophenyl)-8-azabicyclo[3.2.1]oct-1-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2=CC(c3ccc(N)cc3)CC1CC2
InChIInChI=1S/C18H24N2O2/c1-18(2,3)22-17(21)20-15-8-9-16(20)11-13(10-15)12-4-6-14(19)7-5-12/h4-7,10,13,16H,8-9,11,19H2,1-3H3
InChIKeyZKMHREHPICYHPF-UHFFFAOYSA-N
XLogP4.04
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-aminophenyl)-8-azabicyclo[3.2.1]oct-1-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-(4-aminophenyl)-8-azabicyclo[3.2.1]oct-1-ene-8-carboxylate (CID 142395529) is tert-butyl 3-(4-aminophenyl)-8-azabicyclo[3.2.1]oct-1-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-aminophenyl)-8-azabicyclo[3.2.1]oct-1-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-(4-aminophenyl)-8-azabicyclo[3.2.1]oct-1-ene-8-carboxylate is CC(C)(C)OC(=O)N1C2=CC(c3ccc(N)cc3)CC1CC2.
What is the InChIKey of tert-butyl 3-(4-aminophenyl)-8-azabicyclo[3.2.1]oct-1-ene-8-carboxylate?
The InChIKey is ZKMHREHPICYHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-18(2,3)22-17(21)20-15-8-9-16(20)11-13(10-15)12-4-6-14(19)7-5-12/h4-7,10,13,16H,8-9,11,19H2,1-3H3.
What are the key properties of tert-butyl 3-(4-aminophenyl)-8-azabicyclo[3.2.1]oct-1-ene-8-carboxylate?
tert-butyl 3-(4-aminophenyl)-8-azabicyclo[3.2.1]oct-1-ene-8-carboxylate has a molecular weight of 300.40 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-aminophenyl)-8-azabicyclo[3.2.1]oct-1-ene-8-carboxylate is sourced from PubChem (CID 142395529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).