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

C27H49NO3 — CID 171967369

IUPACtert-butyl 7-pentadecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCCCCCCCCCCCCCCCC1=CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C27H49NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-24-21-30-22-25(20-23)28(24)26(29)31-27(2,3)4/h19,24-25H,5-18,20-22H2,1-4H3
InChIKeyDFIXCAUXQBFKPW-UHFFFAOYSA-N
MW435.69 g/mol
LogP7.80
Rot. Bonds14

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

tert-butyl 7-pentadecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171967369) has the molecular formula C27H49NO3 and a molecular weight of 435.69 g/mol. Its IUPAC name is tert-butyl 7-pentadecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-pentadecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171967369
Molecular FormulaC27H49NO3
Molecular Weight435.69 g/mol
Exact Mass435.37
IUPAC Nametert-butyl 7-pentadecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCCCCCCCCCCCCCCCC1=CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C27H49NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-24-21-30-22-25(20-23)28(24)26(29)31-27(2,3)4/h19,24-25H,5-18,20-22H2,1-4H3
InChIKeyDFIXCAUXQBFKPW-UHFFFAOYSA-N
XLogP7.80
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.69
LogP ≤ 57.80
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-pentadecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of tert-butyl 7-pentadecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171967369) is tert-butyl 7-pentadecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 7-pentadecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for tert-butyl 7-pentadecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is CCCCCCCCCCCCCCCC1=CC2COCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-pentadecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is DFIXCAUXQBFKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-24-21-30-22-25(20-23)28(24)26(29)31-27(2,3)4/h19,24-25H,5-18,20-22H2,1-4H3.
What are the key properties of tert-butyl 7-pentadecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
tert-butyl 7-pentadecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 435.69 g/mol, XLogP of 7.80, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-pentadecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171967369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).