tert-butyl 4-methyl-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate

C12H21NO3 — CID 118638107

IUPACtert-butyl 4-methyl-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate
SMILESCC1CCC2OC2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-8-5-6-9-10(15-9)7-13(8)11(14)16-12(2,3)4/h8-10H,5-7H2,1-4H3
InChIKeyIIBPFDPABRTQOU-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.17
Rot. Bonds

About tert-butyl 4-methyl-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate

tert-butyl 4-methyl-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate (PubChem CID 118638107) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl 4-methyl-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate
PubChem CID118638107
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl 4-methyl-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate
SMILESCC1CCC2OC2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-8-5-6-9-10(15-9)7-13(8)11(14)16-12(2,3)4/h8-10H,5-7H2,1-4H3
InChIKeyIIBPFDPABRTQOU-UHFFFAOYSA-N
XLogP2.17
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.17
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate?
The IUPAC name of tert-butyl 4-methyl-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate (CID 118638107) is tert-butyl 4-methyl-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate is CC1CCC2OC2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-methyl-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate?
The InChIKey is IIBPFDPABRTQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-8-5-6-9-10(15-9)7-13(8)11(14)16-12(2,3)4/h8-10H,5-7H2,1-4H3.
What are the key properties of tert-butyl 4-methyl-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate?
tert-butyl 4-methyl-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate is sourced from PubChem (CID 118638107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).