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

C21H37NO3 — CID 171970852

IUPACtert-butyl 7-nonyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCCCCCCCCCC1=CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H37NO3/c1-5-6-7-8-9-10-11-12-17-13-18-15-24-16-19(14-17)22(18)20(23)25-21(2,3)4/h13,18-19H,5-12,14-16H2,1-4H3
InChIKeyUCZKQHCHHHGCJW-UHFFFAOYSA-N
MW351.53 g/mol
LogP5.46
Rot. Bonds8

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

tert-butyl 7-nonyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171970852) has the molecular formula C21H37NO3 and a molecular weight of 351.53 g/mol. Its IUPAC name is tert-butyl 7-nonyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-nonyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171970852
Molecular FormulaC21H37NO3
Molecular Weight351.53 g/mol
Exact Mass351.28
IUPAC Nametert-butyl 7-nonyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCCCCCCCCCC1=CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H37NO3/c1-5-6-7-8-9-10-11-12-17-13-18-15-24-16-19(14-17)22(18)20(23)25-21(2,3)4/h13,18-19H,5-12,14-16H2,1-4H3
InChIKeyUCZKQHCHHHGCJW-UHFFFAOYSA-N
XLogP5.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 55.46
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-nonyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of tert-butyl 7-nonyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171970852) is tert-butyl 7-nonyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 7-nonyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for tert-butyl 7-nonyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is CCCCCCCCCC1=CC2COCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-nonyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is UCZKQHCHHHGCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO3/c1-5-6-7-8-9-10-11-12-17-13-18-15-24-16-19(14-17)22(18)20(23)25-21(2,3)4/h13,18-19H,5-12,14-16H2,1-4H3.
What are the key properties of tert-butyl 7-nonyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
tert-butyl 7-nonyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 351.53 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-nonyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171970852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).