tert-butyl 3-(3-methylbutylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate

C17H29NO2 — CID 154707201

IUPACtert-butyl 3-(3-methylbutylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)CC=C1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO2/c1-12(2)6-7-13-10-14-8-9-15(11-13)18(14)16(19)20-17(3,4)5/h7,12,14-15H,6,8-11H2,1-5H3
InChIKeyCDSBXDQXASUEBH-UHFFFAOYSA-N
MW279.42 g/mol
LogP4.52
Rot. Bonds2

About tert-butyl 3-(3-methylbutylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(3-methylbutylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 154707201) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is tert-butyl 3-(3-methylbutylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-methylbutylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID154707201
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Nametert-butyl 3-(3-methylbutylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)CC=C1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO2/c1-12(2)6-7-13-10-14-8-9-15(11-13)18(14)16(19)20-17(3,4)5/h7,12,14-15H,6,8-11H2,1-5H3
InChIKeyCDSBXDQXASUEBH-UHFFFAOYSA-N
XLogP4.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 54.52
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-(3-methylbutylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(3-methylbutylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 154707201) is tert-butyl 3-(3-methylbutylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-methylbutylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(3-methylbutylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)CC=C1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(3-methylbutylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is CDSBXDQXASUEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-12(2)6-7-13-10-14-8-9-15(11-13)18(14)16(19)20-17(3,4)5/h7,12,14-15H,6,8-11H2,1-5H3.
What are the key properties of tert-butyl 3-(3-methylbutylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(3-methylbutylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 279.42 g/mol, XLogP of 4.52, 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-methylbutylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 154707201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).