methyl (Z)-2-(cyanomethyl)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate

C16H18N2O2 — CID 102139480

IUPACmethyl (Z)-2-(cyanomethyl)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate
SMILESCOC(=O)/C(CC#N)=C(/c1ccccc1)N1CCCC1
InChIInChI=1S/C16H18N2O2/c1-20-16(19)14(9-10-17)15(18-11-5-6-12-18)13-7-3-2-4-8-13/h2-4,7-8H,5-6,9,11-12H2,1H3/b15-14-
InChIKeyFAWPMDJSEZGDJI-PFONDFGASA-N
MW270.33 g/mol
LogP2.58
Rot. Bonds4

About methyl (Z)-2-(cyanomethyl)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate

methyl (Z)-2-(cyanomethyl)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate (PubChem CID 102139480) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl (Z)-2-(cyanomethyl)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(cyanomethyl)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate
PubChem CID102139480
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Namemethyl (Z)-2-(cyanomethyl)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate
SMILESCOC(=O)/C(CC#N)=C(/c1ccccc1)N1CCCC1
InChIInChI=1S/C16H18N2O2/c1-20-16(19)14(9-10-17)15(18-11-5-6-12-18)13-7-3-2-4-8-13/h2-4,7-8H,5-6,9,11-12H2,1H3/b15-14-
InChIKeyFAWPMDJSEZGDJI-PFONDFGASA-N
XLogP2.58
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(cyanomethyl)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate?
The IUPAC name of methyl (Z)-2-(cyanomethyl)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate (CID 102139480) is methyl (Z)-2-(cyanomethyl)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-(cyanomethyl)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate?
The canonical SMILES for methyl (Z)-2-(cyanomethyl)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate is COC(=O)/C(CC#N)=C(/c1ccccc1)N1CCCC1.
What is the InChIKey of methyl (Z)-2-(cyanomethyl)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate?
The InChIKey is FAWPMDJSEZGDJI-PFONDFGASA-N. The full InChI is InChI=1S/C16H18N2O2/c1-20-16(19)14(9-10-17)15(18-11-5-6-12-18)13-7-3-2-4-8-13/h2-4,7-8H,5-6,9,11-12H2,1H3/b15-14-.
What are the key properties of methyl (Z)-2-(cyanomethyl)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate?
methyl (Z)-2-(cyanomethyl)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate has a molecular weight of 270.33 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(cyanomethyl)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate is sourced from PubChem (CID 102139480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).