methyl 5-oxo-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxylate

C12H13NO4S — CID 14038143

IUPACmethyl 5-oxo-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCC(=O)N1C(=O)Cc1cccs1
InChIInChI=1S/C12H13NO4S/c1-17-12(16)9-4-5-10(14)13(9)11(15)7-8-3-2-6-18-8/h2-3,6,9H,4-5,7H2,1H3
InChIKeyMGHYVVUIIWVTKQ-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.98
Rot. Bonds3

About methyl 5-oxo-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxylate

methyl 5-oxo-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxylate (PubChem CID 14038143) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is methyl 5-oxo-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxylate
PubChem CID14038143
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Namemethyl 5-oxo-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCC(=O)N1C(=O)Cc1cccs1
InChIInChI=1S/C12H13NO4S/c1-17-12(16)9-4-5-10(14)13(9)11(15)7-8-3-2-6-18-8/h2-3,6,9H,4-5,7H2,1H3
InChIKeyMGHYVVUIIWVTKQ-UHFFFAOYSA-N
XLogP0.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-5-oxo-1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 56950772
(2S)-N,N-dimethyl-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 1477416
methyl (2S)-1-(2-bromopropanoyl)-5-oxopyrrolidine-2-carboxylate
CID 101265890
N-[(2-methylphenyl)methyl]-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 56730994
N-(4-methoxyphenyl)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 4679189
(2R)-N-benzyl-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 95739125
N-[1-(2-methoxyethyl)-2-oxo-1-azaspiro[4.5]decan-8-yl]-2-thiophen-2-ylacetamide
CID 97397435
N-[(3-methylphenyl)methyl]-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 56730995
N-(3-methoxyphenyl)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 71688552
methyl (2S,4S)-4-hydroxy-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate
CID 103886932
(5S)-5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-(thiophen-2-ylmethyl)pyrrolidin-2-one
CID 95739109
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-thiophen-2-ylethanone
CID 1093249

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 5-oxo-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxylate (CID 14038143) is methyl 5-oxo-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 5-oxo-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 5-oxo-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxylate is COC(=O)C1CCC(=O)N1C(=O)Cc1cccs1.
What is the InChIKey of methyl 5-oxo-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxylate?
The InChIKey is MGHYVVUIIWVTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-17-12(16)9-4-5-10(14)13(9)11(15)7-8-3-2-6-18-8/h2-3,6,9H,4-5,7H2,1H3.
What are the key properties of methyl 5-oxo-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxylate?
methyl 5-oxo-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxylate has a molecular weight of 267.31 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 14038143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).