tert-butyl (3S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

C12H22N2O2 — CID 86276472

IUPACtert-butyl (3S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC(C2)[C@H]1CN
InChIInChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-9-5-4-8(6-9)10(14)7-13/h8-10H,4-7,13H2,1-3H3/t8?,9?,10-/m1/s1
InChIKeyAUVFTKSYBSBNAS-UDNWOFFPSA-N
MW226.32 g/mol
LogP1.73
Rot. Bonds1

About tert-butyl (3S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (3S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 86276472) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl (3S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID86276472
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nametert-butyl (3S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC(C2)[C@H]1CN
InChIInChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-9-5-4-8(6-9)10(14)7-13/h8-10H,4-7,13H2,1-3H3/t8?,9?,10-/m1/s1
InChIKeyAUVFTKSYBSBNAS-UDNWOFFPSA-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

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Related Compounds

tert-butyl 3-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 54775395
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 67275908
tert-butyl (3S,4S)-3-[(2-amino-2-oxoethyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 144701100
tert-butyl (1R,3S,4S)-3-prop-1-en-2-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 158704301
tert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 144701088
tert-butyl (1S,3R,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 10948934
tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043302
tert-butyl (1R,3S,4S)-3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430709
tert-butyl (1S,4R,6S)-4-(aminomethyl)-2-ethyl-5-methyl-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 130206871
tert-butyl (1S,5S)-3-hydrazinyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58338154
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl (5R,7R)-7-(aminomethyl)-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 144774292

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 86276472) is tert-butyl (3S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C2CCC(C2)[C@H]1CN.
What is the InChIKey of tert-butyl (3S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is AUVFTKSYBSBNAS-UDNWOFFPSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-9-5-4-8(6-9)10(14)7-13/h8-10H,4-7,13H2,1-3H3/t8?,9?,10-/m1/s1.
What are the key properties of tert-butyl (3S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (3S)-3-(aminomethyl)-2-azabicyclo[2.2.1]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 (3S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 86276472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).