tert-butyl 3-but-3-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate

C16H25NO3 — CID 171938884

IUPACtert-butyl 3-but-3-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=CCC(=O)C1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO3/c1-5-6-14(18)11-9-12-7-8-13(10-11)17(12)15(19)20-16(2,3)4/h5,11-13H,1,6-10H2,2-4H3
InChIKeyFAOXXPJAOPRGRN-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.31
Rot. Bonds3

About tert-butyl 3-but-3-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-but-3-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171938884) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is tert-butyl 3-but-3-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-but-3-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171938884
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nametert-butyl 3-but-3-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=CCC(=O)C1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO3/c1-5-6-14(18)11-9-12-7-8-13(10-11)17(12)15(19)20-16(2,3)4/h5,11-13H,1,6-10H2,2-4H3
InChIKeyFAOXXPJAOPRGRN-UHFFFAOYSA-N
XLogP3.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-but-3-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-but-3-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171938884) is tert-butyl 3-but-3-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-but-3-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-but-3-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate is C=CCC(=O)C1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-but-3-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is FAOXXPJAOPRGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-5-6-14(18)11-9-12-7-8-13(10-11)17(12)15(19)20-16(2,3)4/h5,11-13H,1,6-10H2,2-4H3.
What are the key properties of tert-butyl 3-but-3-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-but-3-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 279.38 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-but-3-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171938884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).