ethyl 1-[(4-methoxyphenyl)methyl]-4-methylidene-2-oxopyrrolidine-3-carboxylate

C16H19NO4 — CID 134841852

IUPACethyl 1-[(4-methoxyphenyl)methyl]-4-methylidene-2-oxopyrrolidine-3-carboxylate
SMILESC=C1CN(Cc2ccc(OC)cc2)C(=O)C1C(=O)OCC
InChIInChI=1S/C16H19NO4/c1-4-21-16(19)14-11(2)9-17(15(14)18)10-12-5-7-13(20-3)8-6-12/h5-8,14H,2,4,9-10H2,1,3H3
InChIKeyQAGYKCVPARCFDZ-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.77
Rot. Bonds5

About ethyl 1-[(4-methoxyphenyl)methyl]-4-methylidene-2-oxopyrrolidine-3-carboxylate

ethyl 1-[(4-methoxyphenyl)methyl]-4-methylidene-2-oxopyrrolidine-3-carboxylate (PubChem CID 134841852) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is ethyl 1-[(4-methoxyphenyl)methyl]-4-methylidene-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-methoxyphenyl)methyl]-4-methylidene-2-oxopyrrolidine-3-carboxylate
PubChem CID134841852
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Nameethyl 1-[(4-methoxyphenyl)methyl]-4-methylidene-2-oxopyrrolidine-3-carboxylate
SMILESC=C1CN(Cc2ccc(OC)cc2)C(=O)C1C(=O)OCC
InChIInChI=1S/C16H19NO4/c1-4-21-16(19)14-11(2)9-17(15(14)18)10-12-5-7-13(20-3)8-6-12/h5-8,14H,2,4,9-10H2,1,3H3
InChIKeyQAGYKCVPARCFDZ-UHFFFAOYSA-N
XLogP1.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate
CID 118738613
3-benzoyl-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,4-dione
CID 15149331
ethyl 2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidin-5-yl]cyclopropane-1-carboxylate
CID 135345499
ethyl 1-[(4-methoxyphenyl)methyl]-4-oxopiperidine-2-carboxylate
CID 70117021
1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 140665359
(4-methoxyphenyl)methyl 1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 24818198
ethyl (1R,6R,7R)-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate
CID 102388232
ethyl 4-[[(4S)-1-[(4-methoxyphenyl)methyl]-7-oxoazepan-4-yl]amino]piperidine-1-carboxylate
CID 42472873
3,10,17,24-tetrakis[(4-methoxyphenyl)methyl]-3,10,17,24-tetrazapentacyclo[24.2.2.25,8.212,15.219,22]hexatriaconta-1(29),5,7,12,14,19(32),20,22(31),26(30),27,33,35-dodecaene-2,9,16,23-tetrone
CID 132575390
(3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 54758410
ethyl 1-[(4-methylphenyl)methyl]-4-oxopyrrolidine-3-carboxylate
CID 23052699
6-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-2-one
CID 115009677

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-methoxyphenyl)methyl]-4-methylidene-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-[(4-methoxyphenyl)methyl]-4-methylidene-2-oxopyrrolidine-3-carboxylate (CID 134841852) is ethyl 1-[(4-methoxyphenyl)methyl]-4-methylidene-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(4-methoxyphenyl)methyl]-4-methylidene-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(4-methoxyphenyl)methyl]-4-methylidene-2-oxopyrrolidine-3-carboxylate is C=C1CN(Cc2ccc(OC)cc2)C(=O)C1C(=O)OCC.
What is the InChIKey of ethyl 1-[(4-methoxyphenyl)methyl]-4-methylidene-2-oxopyrrolidine-3-carboxylate?
The InChIKey is QAGYKCVPARCFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-4-21-16(19)14-11(2)9-17(15(14)18)10-12-5-7-13(20-3)8-6-12/h5-8,14H,2,4,9-10H2,1,3H3.
What are the key properties of ethyl 1-[(4-methoxyphenyl)methyl]-4-methylidene-2-oxopyrrolidine-3-carboxylate?
ethyl 1-[(4-methoxyphenyl)methyl]-4-methylidene-2-oxopyrrolidine-3-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-methoxyphenyl)methyl]-4-methylidene-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 134841852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).