tert-butyl 2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate

C10H17NO3 — CID 14117043

IUPACtert-butyl 2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CO2
InChIInChI=1S/C10H17NO3/c1-10(2,3)14-9(12)11-5-8-4-7(11)6-13-8/h7-8H,4-6H2,1-3H3
InChIKeyUETGVFOVBKMLPQ-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.39
Rot. Bonds

About tert-butyl 2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate

tert-butyl 2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate (PubChem CID 14117043) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is tert-butyl 2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
PubChem CID14117043
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Nametert-butyl 2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CO2
InChIInChI=1S/C10H17NO3/c1-10(2,3)14-9(12)11-5-8-4-7(11)6-13-8/h7-8H,4-6H2,1-3H3
InChIKeyUETGVFOVBKMLPQ-UHFFFAOYSA-N
XLogP1.39
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
The IUPAC name of tert-butyl 2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate (CID 14117043) is tert-butyl 2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate.
What is the SMILES notation for tert-butyl 2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
The canonical SMILES for tert-butyl 2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate is CC(C)(C)OC(=O)N1CC2CC1CO2.
What is the InChIKey of tert-butyl 2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
The InChIKey is UETGVFOVBKMLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-10(2,3)14-9(12)11-5-8-4-7(11)6-13-8/h7-8H,4-6H2,1-3H3.
What are the key properties of tert-butyl 2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
tert-butyl 2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate has a molecular weight of 199.25 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate is sourced from PubChem (CID 14117043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).