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

C12H22N2O2 — CID 98123514

IUPACtert-butyl (1R,6R)-6-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@]2(CN)C[C@H]2C1
InChIInChI=1S/C12H22N2O2/c1-11(2,3)16-10(15)14-5-4-12(8-13)6-9(12)7-14/h9H,4-8,13H2,1-3H3/t9-,12+/m0/s1
InChIKeyKRLUHUHTEQKZGN-JOYOIKCWSA-N
MW226.32 g/mol
LogP1.59
Rot. Bonds1

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

tert-butyl (1R,6R)-6-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 98123514) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl (1R,6R)-6-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,6R)-6-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID98123514
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nametert-butyl (1R,6R)-6-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@]2(CN)C[C@H]2C1
InChIInChI=1S/C12H22N2O2/c1-11(2,3)16-10(15)14-5-4-12(8-13)6-9(12)7-14/h9H,4-8,13H2,1-3H3/t9-,12+/m0/s1
InChIKeyKRLUHUHTEQKZGN-JOYOIKCWSA-N
XLogP1.59
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1R,6R)-6-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate
CID 126502774
tert-butyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate
CID 99770654
tert-butyl 6-propan-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 156622241
tert-butyl 3-(1-aminocyclopentyl)piperidine-1-carboxylate
CID 115071767
tert-butyl (3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxylate
CID 124518933
tert-butyl 5-(aminomethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate
CID 135393135
tert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate
CID 56698914
tert-butyl (3R)-3-(1-hydroxycyclopropyl)piperidine-1-carboxylate
CID 130757419
tert-butyl 2-(aminomethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 56962135
tert-butyl (3R)-3-(aminomethyl)-3-methylpyrrolidine-1-carboxylate
CID 96566504
tert-butyl 2-(aminomethyl)-6-azaspiro[2.5]octane-6-carboxylate;hydrochloride
CID 86280112
tert-butyl 6-(2-aminoethyl)-8-ethyl-4-azabicyclo[6.1.0]nonane-4-carboxylate
CID 170205199

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,6R)-6-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl (1R,6R)-6-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 98123514) is tert-butyl (1R,6R)-6-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,6R)-6-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,6R)-6-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1CC[C@]2(CN)C[C@H]2C1.
What is the InChIKey of tert-butyl (1R,6R)-6-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is KRLUHUHTEQKZGN-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-11(2,3)16-10(15)14-5-4-12(8-13)6-9(12)7-14/h9H,4-8,13H2,1-3H3/t9-,12+/m0/s1.
What are the key properties of tert-butyl (1R,6R)-6-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl (1R,6R)-6-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,6R)-6-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 98123514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).