tert-butyl 3-cyclohexyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C19H31NO2 — CID 171973506

IUPACtert-butyl 3-cyclohexyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(C3CCCCC3)CC1CCC2
InChIInChI=1S/C19H31NO2/c1-19(2,3)22-18(21)20-16-10-7-11-17(20)13-15(12-16)14-8-5-4-6-9-14/h12,14,16-17H,4-11,13H2,1-3H3
InChIKeyFPWUMZXGQCWAMV-UHFFFAOYSA-N
MW305.46 g/mol
LogP5.05
Rot. Bonds1

About tert-butyl 3-cyclohexyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

tert-butyl 3-cyclohexyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171973506) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is tert-butyl 3-cyclohexyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyclohexyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171973506
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Nametert-butyl 3-cyclohexyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(C3CCCCC3)CC1CCC2
InChIInChI=1S/C19H31NO2/c1-19(2,3)22-18(21)20-16-10-7-11-17(20)13-15(12-16)14-8-5-4-6-9-14/h12,14,16-17H,4-11,13H2,1-3H3
InChIKeyFPWUMZXGQCWAMV-UHFFFAOYSA-N
XLogP5.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.46
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyclohexyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of tert-butyl 3-cyclohexyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171973506) is tert-butyl 3-cyclohexyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 3-cyclohexyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for tert-butyl 3-cyclohexyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is CC(C)(C)OC(=O)N1C2C=C(C3CCCCC3)CC1CCC2.
What is the InChIKey of tert-butyl 3-cyclohexyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is FPWUMZXGQCWAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2/c1-19(2,3)22-18(21)20-16-10-7-11-17(20)13-15(12-16)14-8-5-4-6-9-14/h12,14,16-17H,4-11,13H2,1-3H3.
What are the key properties of tert-butyl 3-cyclohexyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
tert-butyl 3-cyclohexyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 305.46 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyclohexyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171973506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).