tert-butyl (2E)-2-(cyanomethylidene)azetidine-1-carboxylate

C10H14N2O2 — CID 141364673

IUPACtert-butyl (2E)-2-(cyanomethylidene)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC/C1=C\C#N
InChIInChI=1S/C10H14N2O2/c1-10(2,3)14-9(13)12-7-5-8(12)4-6-11/h4H,5,7H2,1-3H3/b8-4+
InChIKeyBWSOMVDGCKXJGN-XBXARRHUSA-N
MW194.23 g/mol
LogP2.03
Rot. Bonds

About tert-butyl (2E)-2-(cyanomethylidene)azetidine-1-carboxylate

tert-butyl (2E)-2-(cyanomethylidene)azetidine-1-carboxylate (PubChem CID 141364673) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is tert-butyl (2E)-2-(cyanomethylidene)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2E)-2-(cyanomethylidene)azetidine-1-carboxylate
PubChem CID141364673
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Nametert-butyl (2E)-2-(cyanomethylidene)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC/C1=C\C#N
InChIInChI=1S/C10H14N2O2/c1-10(2,3)14-9(13)12-7-5-8(12)4-6-11/h4H,5,7H2,1-3H3/b8-4+
InChIKeyBWSOMVDGCKXJGN-XBXARRHUSA-N
XLogP2.03
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2E)-2-(cyanomethylidene)-4-(trifluoromethyl)azetidine-1-carboxylate
CID 133681575
Tert-butyl 2-ethylideneazetidine-1-carboxylate
CID 91445414
Tert-butyl 3-[(1E)-2-cyanoeth-1-EN-1-YL]azetidine-1-carboxylate
CID 130449839
tert-butyl N-[(E)-1-cyano-3,3-dimethylbut-1-enyl]-N-methylcarbamate
CID 130468756
tert-butyl (2Z)-2-ethylideneazetidine-1-carboxylate
CID 142780147
tert-butyl N-(1-cyano-3,3-dimethylbut-1-enyl)-N-methylcarbamate
CID 153710316
3-(1-Boc-azetidin-3-yl)acrylonitrile
CID 153710406
Tert-butyl 2-methylideneazetidine-1-carboxylate
CID 154283646
tert-butyl (2R,3Z)-3-(cyanomethylidene)-2-methylazetidine-1-carboxylate
CID 172296284
tert-butyl (2S,3Z)-3-(cyanomethylidene)-2-methylazetidine-1-carboxylate
CID 172296359
Tert-butyl 2,3-bis(cyanomethylidene)azetidine-1-carboxylate
CID 175394711
Tert-butyl 2-(cyanomethylidene)azetidine-1-carboxylate
CID 175876957

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E)-2-(cyanomethylidene)azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2E)-2-(cyanomethylidene)azetidine-1-carboxylate (CID 141364673) is tert-butyl (2E)-2-(cyanomethylidene)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2E)-2-(cyanomethylidene)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2E)-2-(cyanomethylidene)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC/C1=C\C#N.
What is the InChIKey of tert-butyl (2E)-2-(cyanomethylidene)azetidine-1-carboxylate?
The InChIKey is BWSOMVDGCKXJGN-XBXARRHUSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-10(2,3)14-9(13)12-7-5-8(12)4-6-11/h4H,5,7H2,1-3H3/b8-4+.
What are the key properties of tert-butyl (2E)-2-(cyanomethylidene)azetidine-1-carboxylate?
tert-butyl (2E)-2-(cyanomethylidene)azetidine-1-carboxylate has a molecular weight of 194.23 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E)-2-(cyanomethylidene)azetidine-1-carboxylate is sourced from PubChem (CID 141364673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).