tert-butyl 6-propan-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate

C14H25NO2 — CID 156622241

IUPACtert-butyl 6-propan-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)C12CCN(C(=O)OC(C)(C)C)CC1C2
InChIInChI=1S/C14H25NO2/c1-10(2)14-6-7-15(9-11(14)8-14)12(16)17-13(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyRFISGWXCFXZKQG-UHFFFAOYSA-N
MW239.36 g/mol
LogP3.29
Rot. Bonds1

About tert-butyl 6-propan-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl 6-propan-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 156622241) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is tert-butyl 6-propan-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-propan-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID156622241
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Nametert-butyl 6-propan-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)C12CCN(C(=O)OC(C)(C)C)CC1C2
InChIInChI=1S/C14H25NO2/c1-10(2)14-6-7-15(9-11(14)8-14)12(16)17-13(3,4)5/h10-11H,6-9H2,1-5H3
InChIKeyRFISGWXCFXZKQG-UHFFFAOYSA-N
XLogP3.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (1R,6R)-6-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 98123514
1-(6-propan-2-yl-3-azabicyclo[4.1.0]heptan-3-yl)butan-1-one
CID 166140429
tert-butyl 8-hydroxy-8-propan-2-yl-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 162493695
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
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1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-ylpiperidine-4-carboxylic acid
CID 45073939
tert-butyl (3R)-3-(1-hydroxycyclopropyl)piperidine-1-carboxylate
CID 130757419
tert-butyl (3S)-3-(1-methylcyclohexyl)pyrrolidine-1-carboxylate
CID 154468879
tert-butyl 3-ethyl-4-propan-2-ylpiperazine-1-carboxylate
CID 170288316
tert-butyl (3S)-4-carbonochloridoyl-3-ethylpiperazine-1-carboxylate
CID 87713865
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-propan-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl 6-propan-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 156622241) is tert-butyl 6-propan-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-propan-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl 6-propan-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate is CC(C)C12CCN(C(=O)OC(C)(C)C)CC1C2.
What is the InChIKey of tert-butyl 6-propan-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is RFISGWXCFXZKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-10(2)14-6-7-15(9-11(14)8-14)12(16)17-13(3,4)5/h10-11H,6-9H2,1-5H3.
What are the key properties of tert-butyl 6-propan-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl 6-propan-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 239.36 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-propan-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 156622241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).