tert-butyl 6-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate

C12H21NO3 — CID 119054627

IUPACtert-butyl 6-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCCC12CCN(C(=O)OC(C)(C)C)CC1O2
InChIInChI=1S/C12H21NO3/c1-5-12-6-7-13(8-9(12)15-12)10(14)16-11(2,3)4/h9H,5-8H2,1-4H3
InChIKeyLPMTZMOCMSCLAH-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.17
Rot. Bonds1

About tert-butyl 6-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl 6-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 119054627) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl 6-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID119054627
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl 6-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCCC12CCN(C(=O)OC(C)(C)C)CC1O2
InChIInChI=1S/C12H21NO3/c1-5-12-6-7-13(8-9(12)15-12)10(14)16-11(2,3)4/h9H,5-8H2,1-4H3
InChIKeyLPMTZMOCMSCLAH-UHFFFAOYSA-N
XLogP2.17
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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

tert-butyl 6-[(4-chlorophenyl)methyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 87551044
3-amino-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 84809861
tert-butyl (1R,6S)-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746123
tert-butyl 5-amino-3-azaspiro[5.5]undecane-3-carboxylate
CID 76850181
tert-butyl (1R,6S)-6-(4-chlorophenyl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124561978
tert-butyl 2-(bromomethyl)-6-azaspiro[2.5]octane-6-carboxylate
CID 121207544
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 9-amino-5-methyl-3-azaspiro[5.5]undecane-3-carboxylate
CID 155893864
tert-butyl 2-butyl-6-azaspiro[2.5]octane-6-carboxylate
CID 150980287
tert-butyl 2-(bromomethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 138987543
tert-butyl 4-(2-ethoxy-2-oxoethyl)-4-(oxiran-2-yl)piperidine-1-carboxylate
CID 165456985
tert-butyl 5-methyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 131391492

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl 6-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 119054627) is tert-butyl 6-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl 6-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate is CCC12CCN(C(=O)OC(C)(C)C)CC1O2.
What is the InChIKey of tert-butyl 6-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is LPMTZMOCMSCLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-5-12-6-7-13(8-9(12)15-12)10(14)16-11(2,3)4/h9H,5-8H2,1-4H3.
What are the key properties of tert-butyl 6-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl 6-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 119054627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).