tert-butyl (1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate

C10H17NO3 — CID 55273474

IUPACtert-butyl (1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2O[C@H]2C1
InChIInChI=1S/C10H17NO3/c1-10(2,3)14-9(12)11-5-4-7-8(6-11)13-7/h7-8H,4-6H2,1-3H3/t7-,8+/m1/s1
InChIKeyMMPWHAJQEZIIEH-SFYZADRCSA-N
MW199.25 g/mol
LogP1.39
Rot. Bonds

About tert-butyl (1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl (1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 55273474) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is tert-butyl (1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID55273474
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Nametert-butyl (1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2O[C@H]2C1
InChIInChI=1S/C10H17NO3/c1-10(2,3)14-9(12)11-5-4-7-8(6-11)13-7/h7-8H,4-6H2,1-3H3/t7-,8+/m1/s1
InChIKeyMMPWHAJQEZIIEH-SFYZADRCSA-N
XLogP1.39
TPSA42.07 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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl (1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 55273474) is tert-butyl (1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]2O[C@H]2C1.
What is the InChIKey of tert-butyl (1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is MMPWHAJQEZIIEH-SFYZADRCSA-N. The full InChI is InChI=1S/C10H17NO3/c1-10(2,3)14-9(12)11-5-4-7-8(6-11)13-7/h7-8H,4-6H2,1-3H3/t7-,8+/m1/s1.
What are the key properties of tert-butyl (1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl (1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptane-3-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 (1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 55273474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).