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

C11H19NO2 — CID 124704176

IUPACtert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2C[C@@H]2C1
InChIInChI=1S/C11H19NO2/c1-11(2,3)14-10(13)12-5-4-8-6-9(8)7-12/h8-9H,4-7H2,1-3H3/t8-,9+/m0/s1
InChIKeyFOPVHPXCOOUMKS-DTWKUNHWSA-N
MW197.28 g/mol
LogP2.26
Rot. Bonds

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

tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 124704176) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID124704176
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Nametert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2C[C@@H]2C1
InChIInChI=1S/C11H19NO2/c1-11(2,3)14-10(13)12-5-4-8-6-9(8)7-12/h8-9H,4-7H2,1-3H3/t8-,9+/m0/s1
InChIKeyFOPVHPXCOOUMKS-DTWKUNHWSA-N
XLogP2.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (4aS,6S,7R,8aR)-6,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 86338160
tert-butyl (4aR,8aS)-6,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 127262569
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 63788488
tert-butyl 6-amino-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 82665285
tert-butyl (4aR,6R,8aS)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 156785318
acetamide;tert-butyl (1R,5S)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 143874394
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
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)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate;tert-butyl (1R,6S)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 86222703

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 124704176) is tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]2C[C@@H]2C1.
What is the InChIKey of tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is FOPVHPXCOOUMKS-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H19NO2/c1-11(2,3)14-10(13)12-5-4-8-6-9(8)7-12/h8-9H,4-7H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 197.28 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 124704176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).