tert-butyl (1S,5S)-1-[[cyanomethyl(ethyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C15H25N3O2 — CID 124884959

IUPACtert-butyl (1S,5S)-1-[[cyanomethyl(ethyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCN(CC#N)C[C@]12C[C@@H]1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H25N3O2/c1-5-17(7-6-16)10-15-8-12(15)9-18(11-15)13(19)20-14(2,3)4/h12H,5,7-11H2,1-4H3/t12-,15+/m1/s1
InChIKeyUDDGEPSLJARFOD-DOMZBBRYSA-N
MW279.38 g/mol
LogP2.09
Rot. Bonds4

About tert-butyl (1S,5S)-1-[[cyanomethyl(ethyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1S,5S)-1-[[cyanomethyl(ethyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 124884959) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is tert-butyl (1S,5S)-1-[[cyanomethyl(ethyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5S)-1-[[cyanomethyl(ethyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID124884959
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Nametert-butyl (1S,5S)-1-[[cyanomethyl(ethyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCN(CC#N)C[C@]12C[C@@H]1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H25N3O2/c1-5-17(7-6-16)10-15-8-12(15)9-18(11-15)13(19)20-14(2,3)4/h12H,5,7-11H2,1-4H3/t12-,15+/m1/s1
InChIKeyUDDGEPSLJARFOD-DOMZBBRYSA-N
XLogP2.09
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze tert-butyl (1S,5S)-1-[[cyanomethyl(ethyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,5R)-1-[[cyanomethyl(ethyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 124884963
tert-butyl (1R,6R)-6-(aminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 98123514
tert-butyl 7a-(hydroxymethyl)-5-methyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 172643087
tert-butyl 1-(2-aminoethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 155821613
tert-butyl (3S)-3-(cyanomethyl)-4-methylpiperazine-1-carboxylate
CID 134340317
tert-butyl (3aS,6aS)-3a-(aminomethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxylate
CID 124518933
tert-butyl (1S,5R)-1-[[4-(cyclopropanecarbonylamino)piperidin-1-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 124725813
3-O-tert-butyl 1-O-ethyl (1S,5S)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate
CID 95757536
tert-butyl 7a-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carboxylate
CID 18335052
(1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 167994280
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 97291630
tert-butyl (3aR,5S,6aS)-5-amino-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 164557759

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5S)-1-[[cyanomethyl(ethyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5S)-1-[[cyanomethyl(ethyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 124884959) is tert-butyl (1S,5S)-1-[[cyanomethyl(ethyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5S)-1-[[cyanomethyl(ethyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5S)-1-[[cyanomethyl(ethyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CCN(CC#N)C[C@]12C[C@@H]1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl (1S,5S)-1-[[cyanomethyl(ethyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is UDDGEPSLJARFOD-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-5-17(7-6-16)10-15-8-12(15)9-18(11-15)13(19)20-14(2,3)4/h12H,5,7-11H2,1-4H3/t12-,15+/m1/s1.
What are the key properties of tert-butyl (1S,5S)-1-[[cyanomethyl(ethyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1S,5S)-1-[[cyanomethyl(ethyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 279.38 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5S)-1-[[cyanomethyl(ethyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 124884959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).