tert-butyl 4-amino-2-azabicyclo[4.1.0]heptane-2-carboxylate

C11H20N2O2 — CID 117045380

IUPACtert-butyl 4-amino-2-azabicyclo[4.1.0]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N)CC2CC21
InChIInChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-6-8(12)4-7-5-9(7)13/h7-9H,4-6,12H2,1-3H3
InChIKeyBTICKLOYKMACIX-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.34
Rot. Bonds

About tert-butyl 4-amino-2-azabicyclo[4.1.0]heptane-2-carboxylate

tert-butyl 4-amino-2-azabicyclo[4.1.0]heptane-2-carboxylate (PubChem CID 117045380) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is tert-butyl 4-amino-2-azabicyclo[4.1.0]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-amino-2-azabicyclo[4.1.0]heptane-2-carboxylate
PubChem CID117045380
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Nametert-butyl 4-amino-2-azabicyclo[4.1.0]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N)CC2CC21
InChIInChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-6-8(12)4-7-5-9(7)13/h7-9H,4-6,12H2,1-3H3
InChIKeyBTICKLOYKMACIX-UHFFFAOYSA-N
XLogP1.34
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (4R)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 131091392
tert-butyl (2S,4S)-4-amino-2-carbamoylpyrrolidine-1-carboxylate
CID 21308807
tert-butyl (1S,4S)-5-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 155891978
tert-butyl (2R,4S)-4-amino-2-(aminomethyl)pyrrolidine-1-carboxylate
CID 131124333
tert-butyl 3-hydroxy-6-azabicyclo[3.2.0]heptane-6-carboxylate
CID 58739344
tert-butyl (1S,5R)-5-amino-2-azabicyclo[2.2.0]hexane-2-carboxylate
CID 130337237
tert-butyl 5-(aminomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 130003267
tert-butyl 4-amino-2-cyclopropylpiperidine-1-carboxylate
CID 84800567
1-O-tert-butyl 2-O-methyl (2R,4R)-4-aminopyrrolidine-1,2-dicarboxylate
CID 7128407
tert-butyl (1R,4S,6S)-6-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 124710459
tert-butyl (1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 95396702
ditert-butyl (1R,7S)-4-(sulfanylmethyl)-2,6-diazabicyclo[5.1.0]octane-2,6-dicarboxylate
CID 162497387

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-2-azabicyclo[4.1.0]heptane-2-carboxylate?
The IUPAC name of tert-butyl 4-amino-2-azabicyclo[4.1.0]heptane-2-carboxylate (CID 117045380) is tert-butyl 4-amino-2-azabicyclo[4.1.0]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 4-amino-2-azabicyclo[4.1.0]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 4-amino-2-azabicyclo[4.1.0]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC(N)CC2CC21.
What is the InChIKey of tert-butyl 4-amino-2-azabicyclo[4.1.0]heptane-2-carboxylate?
The InChIKey is BTICKLOYKMACIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-6-8(12)4-7-5-9(7)13/h7-9H,4-6,12H2,1-3H3.
What are the key properties of tert-butyl 4-amino-2-azabicyclo[4.1.0]heptane-2-carboxylate?
tert-butyl 4-amino-2-azabicyclo[4.1.0]heptane-2-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 1.34, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-2-azabicyclo[4.1.0]heptane-2-carboxylate is sourced from PubChem (CID 117045380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).