tert-butyl 2-(3-azabicyclo[3.1.0]hexan-2-ylmethylamino)propanoate

C13H24N2O2 — CID 139647579

IUPACtert-butyl 2-(3-azabicyclo[3.1.0]hexan-2-ylmethylamino)propanoate
SMILESCC(NCC1NCC2CC21)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O2/c1-8(12(16)17-13(2,3)4)14-7-11-10-5-9(10)6-15-11/h8-11,14-15H,5-7H2,1-4H3
InChIKeyCAFRJDLMTYNDOP-UHFFFAOYSA-N
MW240.35 g/mol
LogP0.91
Rot. Bonds4

About tert-butyl 2-(3-azabicyclo[3.1.0]hexan-2-ylmethylamino)propanoate

tert-butyl 2-(3-azabicyclo[3.1.0]hexan-2-ylmethylamino)propanoate (PubChem CID 139647579) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is tert-butyl 2-(3-azabicyclo[3.1.0]hexan-2-ylmethylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(3-azabicyclo[3.1.0]hexan-2-ylmethylamino)propanoate
PubChem CID139647579
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Nametert-butyl 2-(3-azabicyclo[3.1.0]hexan-2-ylmethylamino)propanoate
SMILESCC(NCC1NCC2CC21)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O2/c1-8(12(16)17-13(2,3)4)14-7-11-10-5-9(10)6-15-11/h8-11,14-15H,5-7H2,1-4H3
InChIKeyCAFRJDLMTYNDOP-UHFFFAOYSA-N
XLogP0.91
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 66338686
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tert-butyl 2-(2-aminoethylamino)propanoate
CID 66338502
tert-butyl 2-[(2-hydroxy-2-methylpropyl)amino]propanoate
CID 66337597
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tert-butyl 2-[(1-ethylcyclopropyl)methylamino]propanoate
CID 103734836
tert-butyl 2-[[2-(methylamino)-2-oxoethyl]amino]propanoate
CID 64687542
tert-butyl (2S)-2-[[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate
CID 165351513
tert-butyl (2R)-2-[[4-[2-[[4-[2-(diethylamino)ethoxy]cyclohexyl]amino]-1,3-diazinan-5-yl]cyclohexyl]methylamino]propanoate
CID 140515742
tert-butyl 2-(3-tricyclo[3.2.1.02,4]octanylamino)propanoate
CID 114095991
N-[[(3S,3aS,6aR)-5-methyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 86643544

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-azabicyclo[3.1.0]hexan-2-ylmethylamino)propanoate?
The IUPAC name of tert-butyl 2-(3-azabicyclo[3.1.0]hexan-2-ylmethylamino)propanoate (CID 139647579) is tert-butyl 2-(3-azabicyclo[3.1.0]hexan-2-ylmethylamino)propanoate.
What is the SMILES notation for tert-butyl 2-(3-azabicyclo[3.1.0]hexan-2-ylmethylamino)propanoate?
The canonical SMILES for tert-butyl 2-(3-azabicyclo[3.1.0]hexan-2-ylmethylamino)propanoate is CC(NCC1NCC2CC21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3-azabicyclo[3.1.0]hexan-2-ylmethylamino)propanoate?
The InChIKey is CAFRJDLMTYNDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-8(12(16)17-13(2,3)4)14-7-11-10-5-9(10)6-15-11/h8-11,14-15H,5-7H2,1-4H3.
What are the key properties of tert-butyl 2-(3-azabicyclo[3.1.0]hexan-2-ylmethylamino)propanoate?
tert-butyl 2-(3-azabicyclo[3.1.0]hexan-2-ylmethylamino)propanoate has a molecular weight of 240.35 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-azabicyclo[3.1.0]hexan-2-ylmethylamino)propanoate is sourced from PubChem (CID 139647579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).