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

C13H14ClNO3 — CID 168507353

IUPACmethyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CC(CCl)CC2=O)cc1
InChIInChI=1S/C13H14ClNO3/c1-18-13(17)10-2-4-11(5-3-10)15-8-9(7-14)6-12(15)16/h2-5,9H,6-8H2,1H3
InChIKeyYPSJOOZAZANQDW-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.06
Rot. Bonds3

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

methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate (PubChem CID 168507353) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
PubChem CID168507353
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Namemethyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CC(CCl)CC2=O)cc1
InChIInChI=1S/C13H14ClNO3/c1-18-13(17)10-2-4-11(5-3-10)15-8-9(7-14)6-12(15)16/h2-5,9H,6-8H2,1H3
InChIKeyYPSJOOZAZANQDW-UHFFFAOYSA-N
XLogP2.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 83726248
methyl 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670030
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168666701
methyl 4-bromo-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507344
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methoxybenzoate
CID 168507351
N-[4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]acetamide
CID 168507034
methyl 4-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate
CID 11724977
methyl 4-[[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate
CID 10407483
tert-butyl N-[4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168506913
methyl 4-(4-cyano-2-oxopyrrolidin-1-yl)benzoate
CID 82041731
methyl 5-chloro-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507331
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]benzoate?
The IUPAC name of methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate (CID 168507353) is methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2CC(CCl)CC2=O)cc1.
What is the InChIKey of methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate?
The InChIKey is YPSJOOZAZANQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-18-13(17)10-2-4-11(5-3-10)15-8-9(7-14)6-12(15)16/h2-5,9H,6-8H2,1H3.
What are the key properties of methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate?
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate has a molecular weight of 267.71 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 168507353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).