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

C14H16ClNO4 — CID 168507351

IUPACmethyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(N2CC(CCl)CC2=O)c(OC)c1
InChIInChI=1S/C14H16ClNO4/c1-19-12-6-10(14(18)20-2)3-4-11(12)16-8-9(7-15)5-13(16)17/h3-4,6,9H,5,7-8H2,1-2H3
InChIKeyHGQNTHBJFDMAQZ-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.07
Rot. Bonds4

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

methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methoxybenzoate (PubChem CID 168507351) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methoxybenzoate
PubChem CID168507351
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Namemethyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(N2CC(CCl)CC2=O)c(OC)c1
InChIInChI=1S/C14H16ClNO4/c1-19-12-6-10(14(18)20-2)3-4-11(12)16-8-9(7-15)5-13(16)17/h3-4,6,9H,5,7-8H2,1-2H3
InChIKeyHGQNTHBJFDMAQZ-UHFFFAOYSA-N
XLogP2.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-bromo-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507344
methyl 3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzoate
CID 168662302
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507353
methyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoate
CID 168507337
methyl 5-chloro-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507331
methyl 3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168662293
methyl 4-[[1-(2,5-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate
CID 22115951
methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-fluorobenzoate
CID 168504022
4-(chloromethyl)-1-(5-fluoro-2,4-dimethoxyphenyl)pyrrolidin-2-one
CID 168507441
4-(chloromethyl)-1-(5-fluoro-2-methoxyphenyl)pyrrolidin-2-one
CID 168507511
methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-chlorobenzoate
CID 168656288
methyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 168507386

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methoxybenzoate (CID 168507351) is methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methoxybenzoate is COC(=O)c1ccc(N2CC(CCl)CC2=O)c(OC)c1.
What is the InChIKey of methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methoxybenzoate?
The InChIKey is HGQNTHBJFDMAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-19-12-6-10(14(18)20-2)3-4-11(12)16-8-9(7-15)5-13(16)17/h3-4,6,9H,5,7-8H2,1-2H3.
What are the key properties of methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methoxybenzoate?
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methoxybenzoate has a molecular weight of 297.74 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methoxybenzoate is sourced from PubChem (CID 168507351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).