tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane

C14H29NO2 — CID 164877477

IUPACtert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
SMILESCC.CC.CC(C)(C)OC(=O)N1CC2CC2C1
InChIInChI=1S/C10H17NO2.2C2H6/c1-10(2,3)13-9(12)11-5-7-4-8(7)6-11;2*1-2/h7-8H,4-6H2,1-3H3;2*1-2H3
InChIKeyJZEBJDHPPRDQRN-UHFFFAOYSA-N
MW243.39 g/mol
LogP3.93
Rot. Bonds

About tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane

tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane (PubChem CID 164877477) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
PubChem CID164877477
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Nametert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
SMILESCC.CC.CC(C)(C)OC(=O)N1CC2CC2C1
InChIInChI=1S/C10H17NO2.2C2H6/c1-10(2,3)13-9(12)11-5-7-4-8(7)6-11;2*1-2/h7-8H,4-6H2,1-3H3;2*1-2H3
InChIKeyJZEBJDHPPRDQRN-UHFFFAOYSA-N
XLogP3.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

acetamide;tert-butyl (1R,5S)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 143874394
tert-butyl 5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 22594656
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
tert-butyl (3aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 69032277
tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124704176
tert-butyl (1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 97294954
tert-butyl (1S,3R,6R,8R)-4,10-diazatricyclo[6.3.0.03,6]undecane-10-carboxylate
CID 124647050
tert-butyl (3aR,6aS)-5-acetamido-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 58147613
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl 3-(3-aminocyclobutyl)azetidine-1-carboxylate
CID 155890892
tert-butyl 5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 83487964
tert-butyl 5-azatricyclo[5.2.1.03,9]decane-5-carboxylate
CID 155401752

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane?
The IUPAC name of tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane (CID 164877477) is tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane?
The canonical SMILES for tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane is CC.CC.CC(C)(C)OC(=O)N1CC2CC2C1.
What is the InChIKey of tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane?
The InChIKey is JZEBJDHPPRDQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2.2C2H6/c1-10(2,3)13-9(12)11-5-7-4-8(7)6-11;2*1-2/h7-8H,4-6H2,1-3H3;2*1-2H3.
What are the key properties of tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane?
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane has a molecular weight of 243.39 g/mol, XLogP of 3.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane is sourced from PubChem (CID 164877477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).