tert-butyl 3-hept-6-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate

C19H31NO3 — CID 171937869

IUPACtert-butyl 3-hept-6-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=CCCCCC(=O)C1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C19H31NO3/c1-5-6-7-8-9-17(21)14-12-15-10-11-16(13-14)20(15)18(22)23-19(2,3)4/h5,14-16H,1,6-13H2,2-4H3
InChIKeySPPRUZWIPCWWTD-UHFFFAOYSA-N
MW321.46 g/mol
LogP4.48
Rot. Bonds6

About tert-butyl 3-hept-6-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-hept-6-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171937869) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is tert-butyl 3-hept-6-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hept-6-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171937869
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Nametert-butyl 3-hept-6-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=CCCCCC(=O)C1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C19H31NO3/c1-5-6-7-8-9-17(21)14-12-15-10-11-16(13-14)20(15)18(22)23-19(2,3)4/h5,14-16H,1,6-13H2,2-4H3
InChIKeySPPRUZWIPCWWTD-UHFFFAOYSA-N
XLogP4.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hept-6-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-hept-6-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171937869) is tert-butyl 3-hept-6-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-hept-6-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-hept-6-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate is C=CCCCCC(=O)C1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-hept-6-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is SPPRUZWIPCWWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO3/c1-5-6-7-8-9-17(21)14-12-15-10-11-16(13-14)20(15)18(22)23-19(2,3)4/h5,14-16H,1,6-13H2,2-4H3.
What are the key properties of tert-butyl 3-hept-6-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-hept-6-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 321.46 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hept-6-enoyl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171937869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).