tert-butyl 3-[(3-amino-2-cyanoprop-2-enylidene)amino]azetidine-1-carboxylate

C12H18N4O2 — CID 174101306

IUPACtert-butyl 3-[(3-amino-2-cyanoprop-2-enylidene)amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(/N=C/C(C#N)=CN)C1
InChIInChI=1S/C12H18N4O2/c1-12(2,3)18-11(17)16-7-10(8-16)15-6-9(4-13)5-14/h4,6,10H,7-8,13H2,1-3H3/b9-4?,15-6+
InChIKeyNJWWLDONUYSYLJ-QTYSZBRUSA-N
MW250.30 g/mol
LogP1.04
Rot. Bonds2

About tert-butyl 3-[(3-amino-2-cyanoprop-2-enylidene)amino]azetidine-1-carboxylate

tert-butyl 3-[(3-amino-2-cyanoprop-2-enylidene)amino]azetidine-1-carboxylate (PubChem CID 174101306) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is tert-butyl 3-[(3-amino-2-cyanoprop-2-enylidene)amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-amino-2-cyanoprop-2-enylidene)amino]azetidine-1-carboxylate
PubChem CID174101306
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Nametert-butyl 3-[(3-amino-2-cyanoprop-2-enylidene)amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(/N=C/C(C#N)=CN)C1
InChIInChI=1S/C12H18N4O2/c1-12(2,3)18-11(17)16-7-10(8-16)15-6-9(4-13)5-14/h4,6,10H,7-8,13H2,1-3H3/b9-4?,15-6+
InChIKeyNJWWLDONUYSYLJ-QTYSZBRUSA-N
XLogP1.04
TPSA91.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-formylazetidine-1-carboxylate;ethane;hydrate
CID 156709755
tert-butyl (3S,5R)-4-cyano-3,5-dimethylpiperidine-1-carboxylate
CID 178097443
tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 59529950
tert-butyl (1R,5R)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 124527489
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl 3-[cyano(fluoro)methyl]azetidine-1-carboxylate
CID 135392721
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (3S,4R)-3-cyano-4-methylpyrrolidine-1-carboxylate
CID 58030017
tert-butyl 3-(1,1-difluoro-2-oxoethyl)azetidine-1-carboxylate
CID 105495801
tert-butyl (1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 97294954
tert-butyl (1R,5S)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877871

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-amino-2-cyanoprop-2-enylidene)amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-amino-2-cyanoprop-2-enylidene)amino]azetidine-1-carboxylate (CID 174101306) is tert-butyl 3-[(3-amino-2-cyanoprop-2-enylidene)amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-amino-2-cyanoprop-2-enylidene)amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-amino-2-cyanoprop-2-enylidene)amino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(/N=C/C(C#N)=CN)C1.
What is the InChIKey of tert-butyl 3-[(3-amino-2-cyanoprop-2-enylidene)amino]azetidine-1-carboxylate?
The InChIKey is NJWWLDONUYSYLJ-QTYSZBRUSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-12(2,3)18-11(17)16-7-10(8-16)15-6-9(4-13)5-14/h4,6,10H,7-8,13H2,1-3H3/b9-4?,15-6+.
What are the key properties of tert-butyl 3-[(3-amino-2-cyanoprop-2-enylidene)amino]azetidine-1-carboxylate?
tert-butyl 3-[(3-amino-2-cyanoprop-2-enylidene)amino]azetidine-1-carboxylate has a molecular weight of 250.30 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-amino-2-cyanoprop-2-enylidene)amino]azetidine-1-carboxylate is sourced from PubChem (CID 174101306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).