tert-butyl 2-[(2-ethoxy-2-oxoethyl)-hexadecanoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C32H58N2O5 — CID 156781619

IUPACtert-butyl 2-[(2-ethoxy-2-oxoethyl)-hexadecanoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCCCCCCCCCCCCCC(=O)N(CC(=O)OCC)C1CCC2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C32H58N2O5/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-29(35)33(25-30(36)38-7-2)27-23-21-26-22-24-28(27)34(26)31(37)39-32(3,4)5/h26-28H,6-25H2,1-5H3
InChIKeyXQQWDMJVYACPLZ-UHFFFAOYSA-N
MW550.83 g/mol
LogP7.79
Rot. Bonds18

About tert-butyl 2-[(2-ethoxy-2-oxoethyl)-hexadecanoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 2-[(2-ethoxy-2-oxoethyl)-hexadecanoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 156781619) has the molecular formula C32H58N2O5 and a molecular weight of 550.83 g/mol. Its IUPAC name is tert-butyl 2-[(2-ethoxy-2-oxoethyl)-hexadecanoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-ethoxy-2-oxoethyl)-hexadecanoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID156781619
Molecular FormulaC32H58N2O5
Molecular Weight550.83 g/mol
Exact Mass550.43
IUPAC Nametert-butyl 2-[(2-ethoxy-2-oxoethyl)-hexadecanoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCCCCCCCCCCCCCC(=O)N(CC(=O)OCC)C1CCC2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C32H58N2O5/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-29(35)33(25-30(36)38-7-2)27-23-21-26-22-24-28(27)34(26)31(37)39-32(3,4)5/h26-28H,6-25H2,1-5H3
InChIKeyXQQWDMJVYACPLZ-UHFFFAOYSA-N
XLogP7.79
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.83
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-ethoxy-2-oxoethyl)-hexadecanoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 2-[(2-ethoxy-2-oxoethyl)-hexadecanoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 156781619) is tert-butyl 2-[(2-ethoxy-2-oxoethyl)-hexadecanoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-ethoxy-2-oxoethyl)-hexadecanoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-ethoxy-2-oxoethyl)-hexadecanoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCCCCCCCCCCCCCCC(=O)N(CC(=O)OCC)C1CCC2CCC1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2-ethoxy-2-oxoethyl)-hexadecanoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is XQQWDMJVYACPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58N2O5/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-29(35)33(25-30(36)38-7-2)27-23-21-26-22-24-28(27)34(26)31(37)39-32(3,4)5/h26-28H,6-25H2,1-5H3.
What are the key properties of tert-butyl 2-[(2-ethoxy-2-oxoethyl)-hexadecanoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 2-[(2-ethoxy-2-oxoethyl)-hexadecanoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 550.83 g/mol, XLogP of 7.79, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-ethoxy-2-oxoethyl)-hexadecanoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 156781619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).