tert-butyl (1R,4S,6R)-4-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate

C12H22N2O2 — CID 59363697

IUPACtert-butyl (1R,4S,6R)-4-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CN
InChIInChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-7-9-4-8(9)5-10(14)6-13/h8-10H,4-7,13H2,1-3H3/t8-,9+,10+/m1/s1
InChIKeyMIEDSTJHFVGCLZ-UTLUCORTSA-N
MW226.32 g/mol
LogP1.59
Rot. Bonds1

About tert-butyl (1R,4S,6R)-4-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl (1R,4S,6R)-4-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 59363697) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl (1R,4S,6R)-4-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4S,6R)-4-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID59363697
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nametert-butyl (1R,4S,6R)-4-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CN
InChIInChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-7-9-4-8(9)5-10(14)6-13/h8-10H,4-7,13H2,1-3H3/t8-,9+,10+/m1/s1
InChIKeyMIEDSTJHFVGCLZ-UTLUCORTSA-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,4S,6R)-4-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,4S)-4-amino-2-(aminomethyl)pyrrolidine-1-carboxylate
CID 131124333
tert-butyl 4-(2-methoxy-2-oxoethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 117045648
tert-butyl 2-(aminomethyl)-4-methoxypyrrolidine-1-carboxylate
CID 77452832
tert-butyl 5-(aminomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 130003267
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484
tert-butyl 2-(chloromethyl)aziridine-1-carboxylate
CID 170382164
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl (4S)-4-(aminomethyl)-1,3-thiazolidine-3-carboxylate
CID 7145120
tert-butyl 2-(aminomethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 122411574
tert-butyl (2S,4R)-2-(acetyloxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 147412354
tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4S,6R)-4-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl (1R,4S,6R)-4-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 59363697) is tert-butyl (1R,4S,6R)-4-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,4S,6R)-4-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,4S,6R)-4-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CN.
What is the InChIKey of tert-butyl (1R,4S,6R)-4-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is MIEDSTJHFVGCLZ-UTLUCORTSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-7-9-4-8(9)5-10(14)6-13/h8-10H,4-7,13H2,1-3H3/t8-,9+,10+/m1/s1.
What are the key properties of tert-butyl (1R,4S,6R)-4-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl (1R,4S,6R)-4-(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,4S,6R)-4-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 59363697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).