tert-butyl 3-(2-methylpropylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate

C16H27NO2 — CID 154706842

IUPACtert-butyl 3-(2-methylpropylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)C=C1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO2/c1-11(2)8-12-9-13-6-7-14(10-12)17(13)15(18)19-16(3,4)5/h8,11,13-14H,6-7,9-10H2,1-5H3
InChIKeyWCTPGFMRGOLDHQ-UHFFFAOYSA-N
MW265.40 g/mol
LogP4.13
Rot. Bonds1

About tert-butyl 3-(2-methylpropylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(2-methylpropylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 154706842) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is tert-butyl 3-(2-methylpropylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-methylpropylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID154706842
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Nametert-butyl 3-(2-methylpropylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)C=C1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO2/c1-11(2)8-12-9-13-6-7-14(10-12)17(13)15(18)19-16(3,4)5/h8,11,13-14H,6-7,9-10H2,1-5H3
InChIKeyWCTPGFMRGOLDHQ-UHFFFAOYSA-N
XLogP4.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 54.13
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-(2-methylpropylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(2-methylpropylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 154706842) is tert-butyl 3-(2-methylpropylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-methylpropylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(2-methylpropylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)C=C1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2-methylpropylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is WCTPGFMRGOLDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-11(2)8-12-9-13-6-7-14(10-12)17(13)15(18)19-16(3,4)5/h8,11,13-14H,6-7,9-10H2,1-5H3.
What are the key properties of tert-butyl 3-(2-methylpropylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(2-methylpropylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 265.40 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-methylpropylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 154706842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).