methyl (Z)-2-(cyanomethyl)-3-(4-methylphenyl)-3-pyrrolidin-1-ylprop-2-enoate

C17H20N2O2 — CID 135025213

IUPACmethyl (Z)-2-(cyanomethyl)-3-(4-methylphenyl)-3-pyrrolidin-1-ylprop-2-enoate
SMILESCOC(=O)/C(CC#N)=C(/c1ccc(C)cc1)N1CCCC1
InChIInChI=1S/C17H20N2O2/c1-13-5-7-14(8-6-13)16(19-11-3-4-12-19)15(9-10-18)17(20)21-2/h5-8H,3-4,9,11-12H2,1-2H3/b16-15-
InChIKeyMRVOEBMWOFXMSW-NXVVXOECSA-N
MW284.36 g/mol
LogP2.89
Rot. Bonds4

About methyl (Z)-2-(cyanomethyl)-3-(4-methylphenyl)-3-pyrrolidin-1-ylprop-2-enoate

methyl (Z)-2-(cyanomethyl)-3-(4-methylphenyl)-3-pyrrolidin-1-ylprop-2-enoate (PubChem CID 135025213) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is methyl (Z)-2-(cyanomethyl)-3-(4-methylphenyl)-3-pyrrolidin-1-ylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(cyanomethyl)-3-(4-methylphenyl)-3-pyrrolidin-1-ylprop-2-enoate
PubChem CID135025213
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Namemethyl (Z)-2-(cyanomethyl)-3-(4-methylphenyl)-3-pyrrolidin-1-ylprop-2-enoate
SMILESCOC(=O)/C(CC#N)=C(/c1ccc(C)cc1)N1CCCC1
InChIInChI=1S/C17H20N2O2/c1-13-5-7-14(8-6-13)16(19-11-3-4-12-19)15(9-10-18)17(20)21-2/h5-8H,3-4,9,11-12H2,1-2H3/b16-15-
InChIKeyMRVOEBMWOFXMSW-NXVVXOECSA-N
XLogP2.89
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.89
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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Related Compounds

methyl 2-methyl-1-(4-methylbenzyl)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 754865
ethyl (E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate
CID 11107610
methyl (Z)-3-(2-oxopyrrolidin-1-yl)-3-phenylprop-2-enoate
CID 71135792
ethyl 1-benzyl-3-(cyanomethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
CID 360055
ethyl (Z)-2-cyano-3-(diethylamino)-3-(4-fluorophenyl)prop-2-enoate
CID 2113476
Methyl 2-[3-ethylidene-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-ylidene]propanoate
CID 91140204
Methyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate
CID 13115063
Methyl 1-benzyl-5-(3-methoxy-3-oxopropyl)-2,3-dihydropyrrole-4-carboxylate
CID 13969936
ethyl 1-benzyl-2,4-dimethyl-4H-pyridine-3-carboxylate
CID 14386650
dimethyl (Z)-2-[1-methyl-2-(p-tolyl)-4,5-dihydro-1H-pyrrol-3-yl]but-2-enedioate
CID 100980304
methyl (Z)-2-(cyanomethyl)-3-morpholin-4-yl-3-phenylprop-2-enoate
CID 102139479
methyl (Z)-2-(cyanomethyl)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate
CID 102139480

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(cyanomethyl)-3-(4-methylphenyl)-3-pyrrolidin-1-ylprop-2-enoate?
The IUPAC name of methyl (Z)-2-(cyanomethyl)-3-(4-methylphenyl)-3-pyrrolidin-1-ylprop-2-enoate (CID 135025213) is methyl (Z)-2-(cyanomethyl)-3-(4-methylphenyl)-3-pyrrolidin-1-ylprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-(cyanomethyl)-3-(4-methylphenyl)-3-pyrrolidin-1-ylprop-2-enoate?
The canonical SMILES for methyl (Z)-2-(cyanomethyl)-3-(4-methylphenyl)-3-pyrrolidin-1-ylprop-2-enoate is COC(=O)/C(CC#N)=C(/c1ccc(C)cc1)N1CCCC1.
What is the InChIKey of methyl (Z)-2-(cyanomethyl)-3-(4-methylphenyl)-3-pyrrolidin-1-ylprop-2-enoate?
The InChIKey is MRVOEBMWOFXMSW-NXVVXOECSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-13-5-7-14(8-6-13)16(19-11-3-4-12-19)15(9-10-18)17(20)21-2/h5-8H,3-4,9,11-12H2,1-2H3/b16-15-.
What are the key properties of methyl (Z)-2-(cyanomethyl)-3-(4-methylphenyl)-3-pyrrolidin-1-ylprop-2-enoate?
methyl (Z)-2-(cyanomethyl)-3-(4-methylphenyl)-3-pyrrolidin-1-ylprop-2-enoate has a molecular weight of 284.36 g/mol, XLogP of 2.89, 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-(4-methylphenyl)-3-pyrrolidin-1-ylprop-2-enoate is sourced from PubChem (CID 135025213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).