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

C16H27NO4 — CID 58968458

IUPACtert-butyl 3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)CC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-5-20-14(18)10-11-8-12-6-7-13(9-11)17(12)15(19)21-16(2,3)4/h11-13H,5-10H2,1-4H3
InChIKeyASJACRYUKHUULD-UHFFFAOYSA-N
MW297.39 g/mol
LogP3.12
Rot. Bonds3

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

tert-butyl 3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 58968458) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is tert-butyl 3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID58968458
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Nametert-butyl 3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)CC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-5-20-14(18)10-11-8-12-6-7-13(9-11)17(12)15(19)21-16(2,3)4/h11-13H,5-10H2,1-4H3
InChIKeyASJACRYUKHUULD-UHFFFAOYSA-N
XLogP3.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 58968458) is tert-butyl 3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)CC1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is ASJACRYUKHUULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-5-20-14(18)10-11-8-12-6-7-13(9-11)17(12)15(19)21-16(2,3)4/h11-13H,5-10H2,1-4H3.
What are the key properties of tert-butyl 3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 297.39 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 58968458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).