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

C11H12ClNO3S — CID 168507386

IUPACmethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1N1CC(CCl)CC1=O
InChIInChI=1S/C11H12ClNO3S/c1-16-11(15)8-2-3-17-10(8)13-6-7(5-12)4-9(13)14/h2-3,7H,4-6H2,1H3
InChIKeyJYVGWDADSYVAPR-UHFFFAOYSA-N
MW273.74 g/mol
LogP2.13
Rot. Bonds3

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

methyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate (PubChem CID 168507386) has the molecular formula C11H12ClNO3S and a molecular weight of 273.74 g/mol. Its IUPAC name is methyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
PubChem CID168507386
Molecular FormulaC11H12ClNO3S
Molecular Weight273.74 g/mol
Exact Mass273.02
IUPAC Namemethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1N1CC(CCl)CC1=O
InChIInChI=1S/C11H12ClNO3S/c1-16-11(15)8-2-3-17-10(8)13-6-7(5-12)4-9(13)14/h2-3,7H,4-6H2,1H3
InChIKeyJYVGWDADSYVAPR-UHFFFAOYSA-N
XLogP2.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 52.13
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 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate
CID 168670063
methyl 5-chloro-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507331
methyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoate
CID 168507337
ethyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate
CID 168669845
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507353
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
ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate
CID 168507166
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-pyrazole-5-carboxylate
CID 168507411
[1-[3-(2,2-dimethylpropanoyl)thiophen-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680528
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate
CID 168659364
methyl 2-chloro-5-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168662286

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate (CID 168507386) is methyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate is COC(=O)c1ccsc1N1CC(CCl)CC1=O.
What is the InChIKey of methyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate?
The InChIKey is JYVGWDADSYVAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3S/c1-16-11(15)8-2-3-17-10(8)13-6-7(5-12)4-9(13)14/h2-3,7H,4-6H2,1H3.
What are the key properties of methyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate?
methyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate has a molecular weight of 273.74 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate is sourced from PubChem (CID 168507386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).