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

C23H41NO3 — CID 171969469

IUPACtert-butyl 7-undecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCCCCCCCCCCCC1=CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C23H41NO3/c1-5-6-7-8-9-10-11-12-13-14-19-15-20-17-26-18-21(16-19)24(20)22(25)27-23(2,3)4/h15,20-21H,5-14,16-18H2,1-4H3
InChIKeyLNVRVYWSSRAYSD-UHFFFAOYSA-N
MW379.59 g/mol
LogP6.24
Rot. Bonds10

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

tert-butyl 7-undecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171969469) has the molecular formula C23H41NO3 and a molecular weight of 379.59 g/mol. Its IUPAC name is tert-butyl 7-undecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-undecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171969469
Molecular FormulaC23H41NO3
Molecular Weight379.59 g/mol
Exact Mass379.31
IUPAC Nametert-butyl 7-undecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCCCCCCCCCCCC1=CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C23H41NO3/c1-5-6-7-8-9-10-11-12-13-14-19-15-20-17-26-18-21(16-19)24(20)22(25)27-23(2,3)4/h15,20-21H,5-14,16-18H2,1-4H3
InChIKeyLNVRVYWSSRAYSD-UHFFFAOYSA-N
XLogP6.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.59
LogP ≤ 56.24
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-undecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of tert-butyl 7-undecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171969469) is tert-butyl 7-undecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 7-undecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for tert-butyl 7-undecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is CCCCCCCCCCCC1=CC2COCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-undecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is LNVRVYWSSRAYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO3/c1-5-6-7-8-9-10-11-12-13-14-19-15-20-17-26-18-21(16-19)24(20)22(25)27-23(2,3)4/h15,20-21H,5-14,16-18H2,1-4H3.
What are the key properties of tert-butyl 7-undecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
tert-butyl 7-undecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 379.59 g/mol, XLogP of 6.24, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-undecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171969469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).