methyl 1-(3-methoxycarbonyl-4-methylthiophen-2-yl)-5-oxopyrrolidine-3-carboxylate

C13H15NO5S — CID 168693950

IUPACmethyl 1-(3-methoxycarbonyl-4-methylthiophen-2-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)c1c(C)csc1N1CC(C(=O)OC)CC1=O
InChIInChI=1S/C13H15NO5S/c1-7-6-20-11(10(7)13(17)19-3)14-5-8(4-9(14)15)12(16)18-2/h6,8H,4-5H2,1-3H3
InChIKeyHNLUBECPTOWQIT-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.37
Rot. Bonds3

About methyl 1-(3-methoxycarbonyl-4-methylthiophen-2-yl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(3-methoxycarbonyl-4-methylthiophen-2-yl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168693950) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is methyl 1-(3-methoxycarbonyl-4-methylthiophen-2-yl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methoxycarbonyl-4-methylthiophen-2-yl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168693950
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Namemethyl 1-(3-methoxycarbonyl-4-methylthiophen-2-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)c1c(C)csc1N1CC(C(=O)OC)CC1=O
InChIInChI=1S/C13H15NO5S/c1-7-6-20-11(10(7)13(17)19-3)14-5-8(4-9(14)15)12(16)18-2/h6,8H,4-5H2,1-3H3
InChIKeyHNLUBECPTOWQIT-UHFFFAOYSA-N
XLogP1.37
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-methyl-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)thiophene-3-carboxylate
CID 168717961
methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methylthiophene-3-carboxylate
CID 168656979
methyl 1-(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168693353
methyl 1-(4-bromo-2-methoxycarbonylthiophen-3-yl)-5-oxopyrrolidine-3-carboxylate
CID 168693346
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 804856
methyl (3R)-1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94068737
methyl (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075686
methyl 1-(2-amino-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693319
methyl 1-(5-methoxy-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693752
methyl 1-(3-methyl-4-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168693768
methyl 1-(4,7-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168693825

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methoxycarbonyl-4-methylthiophen-2-yl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(3-methoxycarbonyl-4-methylthiophen-2-yl)-5-oxopyrrolidine-3-carboxylate (CID 168693950) is methyl 1-(3-methoxycarbonyl-4-methylthiophen-2-yl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(3-methoxycarbonyl-4-methylthiophen-2-yl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(3-methoxycarbonyl-4-methylthiophen-2-yl)-5-oxopyrrolidine-3-carboxylate is COC(=O)c1c(C)csc1N1CC(C(=O)OC)CC1=O.
What is the InChIKey of methyl 1-(3-methoxycarbonyl-4-methylthiophen-2-yl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is HNLUBECPTOWQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-7-6-20-11(10(7)13(17)19-3)14-5-8(4-9(14)15)12(16)18-2/h6,8H,4-5H2,1-3H3.
What are the key properties of methyl 1-(3-methoxycarbonyl-4-methylthiophen-2-yl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(3-methoxycarbonyl-4-methylthiophen-2-yl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 297.33 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methoxycarbonyl-4-methylthiophen-2-yl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168693950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).