tert-butyl 7-decyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C22H39NO3 — CID 171969486

IUPACtert-butyl 7-decyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCCCCCCCCCCC1=CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C22H39NO3/c1-5-6-7-8-9-10-11-12-13-18-14-19-16-25-17-20(15-18)23(19)21(24)26-22(2,3)4/h14,19-20H,5-13,15-17H2,1-4H3
InChIKeyKUGDODHOHDGBCH-UHFFFAOYSA-N
MW365.56 g/mol
LogP5.85
Rot. Bonds9

About tert-butyl 7-decyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

tert-butyl 7-decyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171969486) has the molecular formula C22H39NO3 and a molecular weight of 365.56 g/mol. Its IUPAC name is tert-butyl 7-decyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-decyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171969486
Molecular FormulaC22H39NO3
Molecular Weight365.56 g/mol
Exact Mass365.29
IUPAC Nametert-butyl 7-decyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCCCCCCCCCCC1=CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C22H39NO3/c1-5-6-7-8-9-10-11-12-13-18-14-19-16-25-17-20(15-18)23(19)21(24)26-22(2,3)4/h14,19-20H,5-13,15-17H2,1-4H3
InChIKeyKUGDODHOHDGBCH-UHFFFAOYSA-N
XLogP5.85
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.56
LogP ≤ 55.85
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 7-decyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of tert-butyl 7-decyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171969486) is tert-butyl 7-decyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 7-decyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for tert-butyl 7-decyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is CCCCCCCCCCC1=CC2COCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-decyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is KUGDODHOHDGBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO3/c1-5-6-7-8-9-10-11-12-13-18-14-19-16-25-17-20(15-18)23(19)21(24)26-22(2,3)4/h14,19-20H,5-13,15-17H2,1-4H3.
What are the key properties of tert-butyl 7-decyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
tert-butyl 7-decyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 365.56 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-decyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171969486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).