methyl (3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidine-3-carboxylate

C11H13NO3S — CID 122583066

IUPACmethyl (3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)NC[C@@H]1c1cc(C)cs1
InChIInChI=1S/C11H13NO3S/c1-6-3-8(16-5-6)7-4-12-10(13)9(7)11(14)15-2/h3,5,7,9H,4H2,1-2H3,(H,12,13)/t7-,9+/m1/s1
InChIKeyQYFHPJSMSTUQMN-APPZFPTMSA-N
MW239.30 g/mol
LogP1.06
Rot. Bonds2

About methyl (3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidine-3-carboxylate

methyl (3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidine-3-carboxylate (PubChem CID 122583066) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is methyl (3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidine-3-carboxylate
PubChem CID122583066
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Namemethyl (3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)NC[C@@H]1c1cc(C)cs1
InChIInChI=1S/C11H13NO3S/c1-6-3-8(16-5-6)7-4-12-10(13)9(7)11(14)15-2/h3,5,7,9H,4H2,1-2H3,(H,12,13)/t7-,9+/m1/s1
InChIKeyQYFHPJSMSTUQMN-APPZFPTMSA-N
XLogP1.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-3-[(3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidin-3-yl]urea
CID 122583025
methyl (3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylate
CID 134531876
methyl (3S,4R)-4-[2,6-difluoro-4-(trideuteriomethoxy)phenyl]-2-oxopyrrolidine-3-carboxylate
CID 142352449
methyl (4S)-4-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 134409869
methyl (3S,4R)-4-[4-(dimethylamino)-2,6-difluorophenyl]-2-oxopyrrolidine-3-carboxylate
CID 118132849
methyl (3S,4S)-2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate
CID 97416726
4-methoxycarbonyl-5-oxopyrrolidine-3-carboxylic acid
CID 121340104
methyl (3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidine-3-carboxylate
CID 122582976
methyl (3S,4R)-2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate
CID 95986853
methyl (3R,4S)-2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate
CID 95986850
ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate
CID 139293918
ethyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 142493746

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidine-3-carboxylate (CID 122583066) is methyl (3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidine-3-carboxylate is COC(=O)[C@@H]1C(=O)NC[C@@H]1c1cc(C)cs1.
What is the InChIKey of methyl (3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidine-3-carboxylate?
The InChIKey is QYFHPJSMSTUQMN-APPZFPTMSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-6-3-8(16-5-6)7-4-12-10(13)9(7)11(14)15-2/h3,5,7,9H,4H2,1-2H3,(H,12,13)/t7-,9+/m1/s1.
What are the key properties of methyl (3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidine-3-carboxylate?
methyl (3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidine-3-carboxylate has a molecular weight of 239.30 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 122583066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).