benzyl (2R,3E)-3-(cyanomethylidene)-2-methylazetidine-1-carboxylate

C14H14N2O2 — CID 130355848

IUPACbenzyl (2R,3E)-3-(cyanomethylidene)-2-methylazetidine-1-carboxylate
SMILESC[C@@H]1/C(=C/C#N)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H14N2O2/c1-11-13(7-8-15)9-16(11)14(17)18-10-12-5-3-2-4-6-12/h2-7,11H,9-10H2,1H3/b13-7+/t11-/m1/s1
InChIKeyZZHODBLDHXBIHF-ZTFCMROMSA-N
MW242.28 g/mol
LogP2.48
Rot. Bonds2

About benzyl (2R,3E)-3-(cyanomethylidene)-2-methylazetidine-1-carboxylate

benzyl (2R,3E)-3-(cyanomethylidene)-2-methylazetidine-1-carboxylate (PubChem CID 130355848) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is benzyl (2R,3E)-3-(cyanomethylidene)-2-methylazetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3E)-3-(cyanomethylidene)-2-methylazetidine-1-carboxylate
PubChem CID130355848
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Namebenzyl (2R,3E)-3-(cyanomethylidene)-2-methylazetidine-1-carboxylate
SMILESC[C@@H]1/C(=C/C#N)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H14N2O2/c1-11-13(7-8-15)9-16(11)14(17)18-10-12-5-3-2-4-6-12/h2-7,11H,9-10H2,1H3/b13-7+/t11-/m1/s1
InChIKeyZZHODBLDHXBIHF-ZTFCMROMSA-N
XLogP2.48
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.48
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

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CID 162361679
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CID 27281979
benzyl (1R,5S,6Z)-6-(cyanomethylidene)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrochloride
CID 164521519
benzyl 4-cyano-2-methylpiperidine-1-carboxylate
CID 22248395
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
benzyl 4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 3982420
benzyl 7-(cyanomethylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951509
benzyl (2R,3R)-3-methoxy-2-methylazetidine-1-carboxylate
CID 168975628
benzyl (2R)-2-ethynylazetidine-1-carboxylate
CID 157287353
benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate
CID 131028084
benzyl (2R)-2-methyl-3-oxopiperazine-1-carboxylate
CID 72699156
benzyl (2S)-2-methyl-3-oxopiperazine-1-carboxylate
CID 54227046

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3E)-3-(cyanomethylidene)-2-methylazetidine-1-carboxylate?
The IUPAC name of benzyl (2R,3E)-3-(cyanomethylidene)-2-methylazetidine-1-carboxylate (CID 130355848) is benzyl (2R,3E)-3-(cyanomethylidene)-2-methylazetidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3E)-3-(cyanomethylidene)-2-methylazetidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3E)-3-(cyanomethylidene)-2-methylazetidine-1-carboxylate is C[C@@H]1/C(=C/C#N)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3E)-3-(cyanomethylidene)-2-methylazetidine-1-carboxylate?
The InChIKey is ZZHODBLDHXBIHF-ZTFCMROMSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-11-13(7-8-15)9-16(11)14(17)18-10-12-5-3-2-4-6-12/h2-7,11H,9-10H2,1H3/b13-7+/t11-/m1/s1.
What are the key properties of benzyl (2R,3E)-3-(cyanomethylidene)-2-methylazetidine-1-carboxylate?
benzyl (2R,3E)-3-(cyanomethylidene)-2-methylazetidine-1-carboxylate has a molecular weight of 242.28 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3E)-3-(cyanomethylidene)-2-methylazetidine-1-carboxylate is sourced from PubChem (CID 130355848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).