tert-butyl 3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C16H29NO3 — CID 68908535

IUPACtert-butyl 3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOCCC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO3/c1-5-19-9-8-12-10-13-6-7-14(11-12)17(13)15(18)20-16(2,3)4/h12-14H,5-11H2,1-4H3
InChIKeyOVXCJXSYEWTHPA-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.59
Rot. Bonds4

About tert-butyl 3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 68908535) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is tert-butyl 3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID68908535
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Nametert-butyl 3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOCCC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO3/c1-5-19-9-8-12-10-13-6-7-14(11-12)17(13)15(18)20-16(2,3)4/h12-14H,5-11H2,1-4H3
InChIKeyOVXCJXSYEWTHPA-UHFFFAOYSA-N
XLogP3.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 68908535) is tert-butyl 3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOCCC1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is OVXCJXSYEWTHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-5-19-9-8-12-10-13-6-7-14(11-12)17(13)15(18)20-16(2,3)4/h12-14H,5-11H2,1-4H3.
What are the key properties of tert-butyl 3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 283.41 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 68908535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).