methyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methoxybenzoate

C15H15NO4 — CID 168500708

IUPACmethyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methoxybenzoate
SMILESC#CC1CC(=O)N(c2cc(C(=O)OC)ccc2OC)C1
InChIInChI=1S/C15H15NO4/c1-4-10-7-14(17)16(9-10)12-8-11(15(18)20-3)5-6-13(12)19-2/h1,5-6,8,10H,7,9H2,2-3H3
InChIKeyJJPDIGTYACZJJC-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.47
Rot. Bonds3

About methyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methoxybenzoate

methyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methoxybenzoate (PubChem CID 168500708) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is methyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methoxybenzoate
PubChem CID168500708
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Namemethyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methoxybenzoate
SMILESC#CC1CC(=O)N(c2cc(C(=O)OC)ccc2OC)C1
InChIInChI=1S/C15H15NO4/c1-4-10-7-14(17)16(9-10)12-8-11(15(18)20-3)5-6-13(12)19-2/h1,5-6,8,10H,7,9H2,2-3H3
InChIKeyJJPDIGTYACZJJC-UHFFFAOYSA-N
XLogP1.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzoate
CID 168662302
ethyl 1-(5-ethoxycarbonyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50873677
ethyl (3S)-1-(5-ethoxycarbonyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94076061
(4-methoxycarbonylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8961297
1-(5-chloro-2-methoxy-4-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501063
4-amino-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168502360
1-(5-carbamoyl-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 50873701
methyl 4-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate
CID 168500772
methyl 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylthiophene-3-carboxylate
CID 168501277
4-ethynyl-1-(2-methoxy-4-nitrophenyl)pyrrolidin-2-one
CID 168500823
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methoxybenzoate
CID 168507351
methyl 4-[[1-(2,5-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate
CID 22115951

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methoxybenzoate?
The IUPAC name of methyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methoxybenzoate (CID 168500708) is methyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methoxybenzoate.
What is the SMILES notation for methyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methoxybenzoate?
The canonical SMILES for methyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methoxybenzoate is C#CC1CC(=O)N(c2cc(C(=O)OC)ccc2OC)C1.
What is the InChIKey of methyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methoxybenzoate?
The InChIKey is JJPDIGTYACZJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-4-10-7-14(17)16(9-10)12-8-11(15(18)20-3)5-6-13(12)19-2/h1,5-6,8,10H,7,9H2,2-3H3.
What are the key properties of methyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methoxybenzoate?
methyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methoxybenzoate has a molecular weight of 273.29 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methoxybenzoate is sourced from PubChem (CID 168500708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).