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

C24H43NO3 — CID 171968502

IUPACtert-butyl 7-dodecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCCCCCCCCCCCCC1=CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C24H43NO3/c1-5-6-7-8-9-10-11-12-13-14-15-20-16-21-18-27-19-22(17-20)25(21)23(26)28-24(2,3)4/h16,21-22H,5-15,17-19H2,1-4H3
InChIKeyUSGZGYAUHKXLGC-UHFFFAOYSA-N
MW393.61 g/mol
LogP6.63
Rot. Bonds11

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

tert-butyl 7-dodecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171968502) has the molecular formula C24H43NO3 and a molecular weight of 393.61 g/mol. Its IUPAC name is tert-butyl 7-dodecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-dodecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171968502
Molecular FormulaC24H43NO3
Molecular Weight393.61 g/mol
Exact Mass393.32
IUPAC Nametert-butyl 7-dodecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCCCCCCCCCCCCC1=CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C24H43NO3/c1-5-6-7-8-9-10-11-12-13-14-15-20-16-21-18-27-19-22(17-20)25(21)23(26)28-24(2,3)4/h16,21-22H,5-15,17-19H2,1-4H3
InChIKeyUSGZGYAUHKXLGC-UHFFFAOYSA-N
XLogP6.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.61
LogP ≤ 56.63
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-dodecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of tert-butyl 7-dodecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171968502) is tert-butyl 7-dodecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 7-dodecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for tert-butyl 7-dodecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is CCCCCCCCCCCCC1=CC2COCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-dodecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is USGZGYAUHKXLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43NO3/c1-5-6-7-8-9-10-11-12-13-14-15-20-16-21-18-27-19-22(17-20)25(21)23(26)28-24(2,3)4/h16,21-22H,5-15,17-19H2,1-4H3.
What are the key properties of tert-butyl 7-dodecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
tert-butyl 7-dodecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 393.61 g/mol, XLogP of 6.63, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-dodecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171968502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).