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

C13H14ClNO4 — CID 168662293

IUPACmethyl 3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CC(CO)CC2=O)c(Cl)c1
InChIInChI=1S/C13H14ClNO4/c1-19-13(18)9-2-3-11(10(14)5-9)15-6-8(7-16)4-12(15)17/h2-3,5,8,16H,4,6-7H2,1H3
InChIKeyGHYXQHVNIXTFFM-UHFFFAOYSA-N
MW283.71 g/mol
LogP1.47
Rot. Bonds3

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

methyl 3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate (PubChem CID 168662293) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is methyl 3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
PubChem CID168662293
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Namemethyl 3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CC(CO)CC2=O)c(Cl)c1
InChIInChI=1S/C13H14ClNO4/c1-19-13(18)9-2-3-11(10(14)5-9)15-6-8(7-16)4-12(15)17/h2-3,5,8,16H,4,6-7H2,1H3
InChIKeyGHYXQHVNIXTFFM-UHFFFAOYSA-N
XLogP1.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-chlorobenzoate
CID 168656288
methyl 3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzoate
CID 168662302
methyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 83726248
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methoxybenzoate
CID 168507351
methyl 2-chloro-5-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168662286
1-(5-acetyl-2-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662051
methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-fluorobenzoate
CID 168504022
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 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methylbenzoate
CID 168656653
3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzonitrile
CID 168663652
methyl 5-chloro-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507331

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate (CID 168662293) is methyl 3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2CC(CO)CC2=O)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate?
The InChIKey is GHYXQHVNIXTFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4/c1-19-13(18)9-2-3-11(10(14)5-9)15-6-8(7-16)4-12(15)17/h2-3,5,8,16H,4,6-7H2,1H3.
What are the key properties of methyl 3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate?
methyl 3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate has a molecular weight of 283.71 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 168662293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).