tert-butyl 7-(5-methylhex-4-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C19H31NO4 — CID 171937939

IUPACtert-butyl 7-(5-methylhex-4-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)=CCCC(=O)C1CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C19H31NO4/c1-13(2)7-6-8-17(21)14-9-15-11-23-12-16(10-14)20(15)18(22)24-19(3,4)5/h7,14-16H,6,8-12H2,1-5H3
InChIKeyKDMZBVTZOFKHGJ-UHFFFAOYSA-N
MW337.46 g/mol
LogP3.72
Rot. Bonds4

About tert-butyl 7-(5-methylhex-4-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-(5-methylhex-4-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171937939) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is tert-butyl 7-(5-methylhex-4-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(5-methylhex-4-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171937939
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Nametert-butyl 7-(5-methylhex-4-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)=CCCC(=O)C1CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C19H31NO4/c1-13(2)7-6-8-17(21)14-9-15-11-23-12-16(10-14)20(15)18(22)24-19(3,4)5/h7,14-16H,6,8-12H2,1-5H3
InChIKeyKDMZBVTZOFKHGJ-UHFFFAOYSA-N
XLogP3.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 7-(5-methylhex-4-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-(5-methylhex-4-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171937939) is tert-butyl 7-(5-methylhex-4-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(5-methylhex-4-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-(5-methylhex-4-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)=CCCC(=O)C1CC2COCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-(5-methylhex-4-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is KDMZBVTZOFKHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4/c1-13(2)7-6-8-17(21)14-9-15-11-23-12-16(10-14)20(15)18(22)24-19(3,4)5/h7,14-16H,6,8-12H2,1-5H3.
What are the key properties of tert-butyl 7-(5-methylhex-4-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-(5-methylhex-4-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 337.46 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(5-methylhex-4-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171937939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).