tert-butyl 5-(aminomethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate

C12H22N2O2 — CID 135393135

IUPACtert-butyl 5-(aminomethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CN)CC1C2
InChIInChI=1S/C12H22N2O2/c1-11(2,3)16-10(15)14-5-4-12(8-13)6-9(14)7-12/h9H,4-8,13H2,1-3H3
InChIKeyVIRHEISWAWTFBV-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.73
Rot. Bonds1

About tert-butyl 5-(aminomethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate

tert-butyl 5-(aminomethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate (PubChem CID 135393135) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl 5-(aminomethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(aminomethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate
PubChem CID135393135
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nametert-butyl 5-(aminomethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CN)CC1C2
InChIInChI=1S/C12H22N2O2/c1-11(2,3)16-10(15)14-5-4-12(8-13)6-9(14)7-12/h9H,4-8,13H2,1-3H3
InChIKeyVIRHEISWAWTFBV-UHFFFAOYSA-N
XLogP1.73
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 ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 5-(aminomethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(aminomethyl)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 83851170
tert-butyl (1R,6R)-6-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 98123514
tert-butyl (1R,4R)-4-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 155905577
tert-butyl 4,4-ditert-butyl-2-methylpiperidine-1-carboxylate
CID 156630485
tert-butyl 5-(aminomethyl)-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 117050489
tert-butyl (1S,4S)-1-(aminomethyl)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 124704153
tert-butyl 4-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride
CID 155970912
tert-butyl (2R)-2-(aminomethyl)-3,3-dimethylpiperidine-1-carboxylate
CID 99794930
tert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate
CID 126502774
tert-butyl (3R)-3-(aminomethyl)-3-methylpyrrolidine-1-carboxylate
CID 96566504
tert-butyl 2-(aminomethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 122411574
5-O-tert-butyl 4-O-ethyl 5-azaspiro[2.4]heptane-4,5-dicarboxylate
CID 118332036

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(aminomethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-(aminomethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate (CID 135393135) is tert-butyl 5-(aminomethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(aminomethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-(aminomethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CCC2(CN)CC1C2.
What is the InChIKey of tert-butyl 5-(aminomethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate?
The InChIKey is VIRHEISWAWTFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-11(2,3)16-10(15)14-5-4-12(8-13)6-9(14)7-12/h9H,4-8,13H2,1-3H3.
What are the key properties of tert-butyl 5-(aminomethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate?
tert-butyl 5-(aminomethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(aminomethyl)-2-azabicyclo[3.1.1]heptane-2-carboxylate is sourced from PubChem (CID 135393135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).