methyl 4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate

C13H15NO4 — CID 2841264

IUPACmethyl 4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(=O)NCC1c1ccc(OC)cc1
InChIInChI=1S/C13H15NO4/c1-17-9-5-3-8(4-6-9)10-7-14-12(15)11(10)13(16)18-2/h3-6,10-11H,7H2,1-2H3,(H,14,15)
InChIKeyDEQYSMOBGAWMAL-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.70
Rot. Bonds3

About methyl 4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate

methyl 4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate (PubChem CID 2841264) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
PubChem CID2841264
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl 4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1C(=O)NCC1c1ccc(OC)cc1
InChIInChI=1S/C13H15NO4/c1-17-9-5-3-8(4-6-9)10-7-14-12(15)11(10)13(16)18-2/h3-6,10-11H,7H2,1-2H3,(H,14,15)
InChIKeyDEQYSMOBGAWMAL-UHFFFAOYSA-N
XLogP0.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-{[2-(4-Methoxyphenyl)ethyl]carbamoyl}cyclohex-3-ene-1-carboxylic acid
CID 3302843
4-(4-Isopropoxyphenyl)pyrrolidin-2-one
CID 3112940
(R)-(4-Methoxy-phenyl)-(R)-piperidin-2-yl-acetic acid methyl ester
CID 10587632
4-(4-Methoxyphenyl)pyrrolidin-2-one
CID 4656224
4-({[1-(4-Methoxyphenyl)cyclopentyl]methyl}amino)-4-oxobutanoic acid
CID 935095
N-isopropyl-2-(4-methoxyphenyl)-5-oxotetrahydrofuran-3-carboxamide
CID 3244745
methyl (2S)-2-(4-methoxyphenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride
CID 45263989
(S)-(4-Methoxy-phenyl)-(S)-piperidin-2-yl-acetic acid methyl ester; hydrochloride
CID 10659215
2-Pyrrolidinone, 4-(3,4-dimethoxyphenyl)-
CID 11775680
(4R)-4-(3,4-dimethoxyphenyl)pyrrolidin-2-one
CID 53237455
(4S)-4-(3,4-dimethoxyphenyl)pyrrolidin-2-one
CID 53237456
Ethyl 4-(3,4-dimethoxyphenyl)-2-oxo-3-pyrrolidinecarboxylate
CID 13248011

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate (CID 2841264) is methyl 4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate is COC(=O)C1C(=O)NCC1c1ccc(OC)cc1.
What is the InChIKey of methyl 4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate?
The InChIKey is DEQYSMOBGAWMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-17-9-5-3-8(4-6-9)10-7-14-12(15)11(10)13(16)18-2/h3-6,10-11H,7H2,1-2H3,(H,14,15).
What are the key properties of methyl 4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate?
methyl 4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 2841264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).