methyl (Z)-2-(cyanomethyl)-3-morpholin-4-yl-3-phenylprop-2-enoate

C16H18N2O3 — CID 102139479

IUPACmethyl (Z)-2-(cyanomethyl)-3-morpholin-4-yl-3-phenylprop-2-enoate
SMILESCOC(=O)/C(CC#N)=C(/c1ccccc1)N1CCOCC1
InChIInChI=1S/C16H18N2O3/c1-20-16(19)14(7-8-17)15(13-5-3-2-4-6-13)18-9-11-21-12-10-18/h2-6H,7,9-12H2,1H3/b15-14-
InChIKeyZLBPYGACPIXIAP-PFONDFGASA-N
MW286.33 g/mol
LogP1.82
Rot. Bonds4

About methyl (Z)-2-(cyanomethyl)-3-morpholin-4-yl-3-phenylprop-2-enoate

methyl (Z)-2-(cyanomethyl)-3-morpholin-4-yl-3-phenylprop-2-enoate (PubChem CID 102139479) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl (Z)-2-(cyanomethyl)-3-morpholin-4-yl-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(cyanomethyl)-3-morpholin-4-yl-3-phenylprop-2-enoate
PubChem CID102139479
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Namemethyl (Z)-2-(cyanomethyl)-3-morpholin-4-yl-3-phenylprop-2-enoate
SMILESCOC(=O)/C(CC#N)=C(/c1ccccc1)N1CCOCC1
InChIInChI=1S/C16H18N2O3/c1-20-16(19)14(7-8-17)15(13-5-3-2-4-6-13)18-9-11-21-12-10-18/h2-6H,7,9-12H2,1H3/b15-14-
InChIKeyZLBPYGACPIXIAP-PFONDFGASA-N
XLogP1.82
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-2-(cyanomethyl)-3-morpholin-4-yl-3-phenylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(cyanomethyl)-3-morpholin-4-yl-3-phenylprop-2-enoate?
The IUPAC name of methyl (Z)-2-(cyanomethyl)-3-morpholin-4-yl-3-phenylprop-2-enoate (CID 102139479) is methyl (Z)-2-(cyanomethyl)-3-morpholin-4-yl-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-(cyanomethyl)-3-morpholin-4-yl-3-phenylprop-2-enoate?
The canonical SMILES for methyl (Z)-2-(cyanomethyl)-3-morpholin-4-yl-3-phenylprop-2-enoate is COC(=O)/C(CC#N)=C(/c1ccccc1)N1CCOCC1.
What is the InChIKey of methyl (Z)-2-(cyanomethyl)-3-morpholin-4-yl-3-phenylprop-2-enoate?
The InChIKey is ZLBPYGACPIXIAP-PFONDFGASA-N. The full InChI is InChI=1S/C16H18N2O3/c1-20-16(19)14(7-8-17)15(13-5-3-2-4-6-13)18-9-11-21-12-10-18/h2-6H,7,9-12H2,1H3/b15-14-.
What are the key properties of methyl (Z)-2-(cyanomethyl)-3-morpholin-4-yl-3-phenylprop-2-enoate?
methyl (Z)-2-(cyanomethyl)-3-morpholin-4-yl-3-phenylprop-2-enoate has a molecular weight of 286.33 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(cyanomethyl)-3-morpholin-4-yl-3-phenylprop-2-enoate is sourced from PubChem (CID 102139479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).