methyl 3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzoate

C14H17NO5 — CID 168662302

IUPACmethyl 3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(N2CC(CO)CC2=O)c1
InChIInChI=1S/C14H17NO5/c1-19-12-4-3-10(14(18)20-2)6-11(12)15-7-9(8-16)5-13(15)17/h3-4,6,9,16H,5,7-8H2,1-2H3
InChIKeyCAKKNTRLVOPVRH-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.83
Rot. Bonds4

About methyl 3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzoate

methyl 3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzoate (PubChem CID 168662302) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is methyl 3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzoate
PubChem CID168662302
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Namemethyl 3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(N2CC(CO)CC2=O)c1
InChIInChI=1S/C14H17NO5/c1-19-12-4-3-10(14(18)20-2)6-11(12)15-7-9(8-16)5-13(15)17/h3-4,6,9,16H,5,7-8H2,1-2H3
InChIKeyCAKKNTRLVOPVRH-UHFFFAOYSA-N
XLogP0.83
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168662293
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methoxybenzoate
CID 168507351
methyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 83726248
methyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methoxybenzoate
CID 168500708
methyl 4-[[1-(2,5-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate
CID 22115951
methyl 4-bromo-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507344
methyl 6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate
CID 168662305
methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate
CID 168666692
methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-fluorobenzoate
CID 168504022
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
methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methylbenzoate
CID 168656653

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzoate?
The IUPAC name of methyl 3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzoate (CID 168662302) is methyl 3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(N2CC(CO)CC2=O)c1.
What is the InChIKey of methyl 3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzoate?
The InChIKey is CAKKNTRLVOPVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-19-12-4-3-10(14(18)20-2)6-11(12)15-7-9(8-16)5-13(15)17/h3-4,6,9,16H,5,7-8H2,1-2H3.
What are the key properties of methyl 3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzoate?
methyl 3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzoate has a molecular weight of 279.29 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzoate is sourced from PubChem (CID 168662302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).