tert-butyl (3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.0]hexane-2-carboxylate

C13H19N3O3 — CID 155275928

IUPACtert-butyl (3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC2[C@H]1C(=O)NCC#N
InChIInChI=1S/C13H19N3O3/c1-13(2,3)19-12(18)16-9-5-4-8(9)10(16)11(17)15-7-6-14/h8-10H,4-5,7H2,1-3H3,(H,15,17)/t8?,9?,10-/m0/s1
InChIKeyZDRMZTCGEIRLEZ-RTBKNWGFSA-N
MW265.31 g/mol
LogP1.02
Rot. Bonds2

About tert-butyl (3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.0]hexane-2-carboxylate

tert-butyl (3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.0]hexane-2-carboxylate (PubChem CID 155275928) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is tert-butyl (3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.0]hexane-2-carboxylate
PubChem CID155275928
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Nametert-butyl (3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC2[C@H]1C(=O)NCC#N
InChIInChI=1S/C13H19N3O3/c1-13(2,3)19-12(18)16-9-5-4-8(9)10(16)11(17)15-7-6-14/h8-10H,4-5,7H2,1-3H3,(H,15,17)/t8?,9?,10-/m0/s1
InChIKeyZDRMZTCGEIRLEZ-RTBKNWGFSA-N
XLogP1.02
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 144701088
tert-butyl (1S,3S)-3-carbamoyl-2-azabicyclo[2.2.0]hexane-2-carboxylate
CID 130252816
7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[4.2.0]octane-8-carboxylic acid
CID 163355468
tert-butyl (2R,5S)-2-(cyanomethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 11131600
tert-butyl 3-(cyanomethylcarbamoyl)-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate;S-[4-(3-fluoro-4-methylphenyl)phenyl]thiohydroxylamine
CID 144701060
tert-butyl (3S,4S)-3-[(2-amino-2-oxoethyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 144701100
tert-butyl (2S,3R,4aR,5S,8aS)-3-hydroxy-5-(2-methoxy-2-oxoethyl)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
CID 25138405
2-O-tert-butyl 3-O-methyl (3R,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 90328135
2-O-tert-butyl 3-O-methyl (1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 86598902
1-O-tert-butyl 2-O-methyl (2R,5R)-5-cyanopyrrolidine-1,2-dicarboxylate
CID 124655941
tert-butyl (1S,3S,4S,5S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-5,6-dihydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 86598887
tert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate;1-(3-fluoro-4-methylphenyl)-4-methylsulfanylpiperazine
CID 144701199

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.0]hexane-2-carboxylate (CID 155275928) is tert-butyl (3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1C2CCC2[C@H]1C(=O)NCC#N.
What is the InChIKey of tert-butyl (3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.0]hexane-2-carboxylate?
The InChIKey is ZDRMZTCGEIRLEZ-RTBKNWGFSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-13(2,3)19-12(18)16-9-5-4-8(9)10(16)11(17)15-7-6-14/h8-10H,4-5,7H2,1-3H3,(H,15,17)/t8?,9?,10-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.0]hexane-2-carboxylate?
tert-butyl (3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.0]hexane-2-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.0]hexane-2-carboxylate is sourced from PubChem (CID 155275928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).