tert-butyl 3-(3,3-dimethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C19H33NO2 — CID 171973129

IUPACtert-butyl 3-(3,3-dimethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCC(C)(C)CCC1=CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C19H33NO2/c1-18(2,3)11-10-14-12-15-8-7-9-16(13-14)20(15)17(21)22-19(4,5)6/h12,15-16H,7-11,13H2,1-6H3
InChIKeyYBZYSXZRFAOABF-UHFFFAOYSA-N
MW307.48 g/mol
LogP5.30
Rot. Bonds2

About tert-butyl 3-(3,3-dimethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

tert-butyl 3-(3,3-dimethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171973129) has the molecular formula C19H33NO2 and a molecular weight of 307.48 g/mol. Its IUPAC name is tert-butyl 3-(3,3-dimethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,3-dimethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171973129
Molecular FormulaC19H33NO2
Molecular Weight307.48 g/mol
Exact Mass307.25
IUPAC Nametert-butyl 3-(3,3-dimethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCC(C)(C)CCC1=CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C19H33NO2/c1-18(2,3)11-10-14-12-15-8-7-9-16(13-14)20(15)17(21)22-19(4,5)6/h12,15-16H,7-11,13H2,1-6H3
InChIKeyYBZYSXZRFAOABF-UHFFFAOYSA-N
XLogP5.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.48
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969488
tert-butyl 3-[2-(2-methoxyethoxy)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973101
tert-butyl 3-(cyclopentylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973508
tert-butyl 3-[2-(4-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970559
tert-butyl 3-non-8-enyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970859
tert-butyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968533
tert-butyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972710
tert-butyl 3-cyclohexyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973506
tert-butyl 3-[(2,3-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970592
tert-butyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973120
tert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970388
tert-butyl 3-[2-(2-methoxyphenoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970327

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,3-dimethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of tert-butyl 3-(3,3-dimethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171973129) is tert-butyl 3-(3,3-dimethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,3-dimethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for tert-butyl 3-(3,3-dimethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is CC(C)(C)CCC1=CC2CCCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(3,3-dimethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is YBZYSXZRFAOABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO2/c1-18(2,3)11-10-14-12-15-8-7-9-16(13-14)20(15)17(21)22-19(4,5)6/h12,15-16H,7-11,13H2,1-6H3.
What are the key properties of tert-butyl 3-(3,3-dimethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
tert-butyl 3-(3,3-dimethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 307.48 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,3-dimethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171973129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).