methyl 4-hydroxy-1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]pyrrolidine-2-carboxylate

C13H17NO4S2 — CID 115971009

IUPACmethyl 4-hydroxy-1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1C(=O)CSCc1cccs1
InChIInChI=1S/C13H17NO4S2/c1-18-13(17)11-5-9(15)6-14(11)12(16)8-19-7-10-3-2-4-20-10/h2-4,9,11,15H,5-8H2,1H3
InChIKeyIOEKRSUSROZTDD-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.12
Rot. Bonds5

About methyl 4-hydroxy-1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]pyrrolidine-2-carboxylate

methyl 4-hydroxy-1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]pyrrolidine-2-carboxylate (PubChem CID 115971009) has the molecular formula C13H17NO4S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is methyl 4-hydroxy-1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]pyrrolidine-2-carboxylate
PubChem CID115971009
Molecular FormulaC13H17NO4S2
Molecular Weight315.42 g/mol
Exact Mass315.06
IUPAC Namemethyl 4-hydroxy-1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1C(=O)CSCc1cccs1
InChIInChI=1S/C13H17NO4S2/c1-18-13(17)11-5-9(15)6-14(11)12(16)8-19-7-10-3-2-4-20-10/h2-4,9,11,15H,5-8H2,1H3
InChIKeyIOEKRSUSROZTDD-UHFFFAOYSA-N
XLogP1.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-2-carboxylate
CID 115971332
methyl (2S,4S)-4-hydroxy-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate
CID 103886932
methyl 4-hydroxy-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 115970990
methyl 4-[2-(thiophen-2-ylmethylsulfanyl)acetyl]morpholine-2-carboxylate
CID 78926687
(2S,4R)-4-hydroxy-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxylic acid
CID 30118146
methyl 4-hydroxy-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-2-carboxylate
CID 115970997
methyl 4-hydroxy-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxylate
CID 112632372
methyl (2S,4S)-1-(furan-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 1480349
methyl (2R,4S)-4-hydroxy-1-[2-(thiophen-2-ylmethylamino)benzoyl]piperidine-2-carboxylate
CID 50974022
methyl (2S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-hydroxypyrrolidine-2-carboxylate
CID 131712757
2-[1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]azetidin-3-yl]propanoic acid
CID 116681342
(2S)-N-[(4-chlorophenyl)methyl]-4-hydroxy-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
CID 146357871

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-hydroxy-1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]pyrrolidine-2-carboxylate (CID 115971009) is methyl 4-hydroxy-1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-hydroxy-1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]pyrrolidine-2-carboxylate is COC(=O)C1CC(O)CN1C(=O)CSCc1cccs1.
What is the InChIKey of methyl 4-hydroxy-1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]pyrrolidine-2-carboxylate?
The InChIKey is IOEKRSUSROZTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S2/c1-18-13(17)11-5-9(15)6-14(11)12(16)8-19-7-10-3-2-4-20-10/h2-4,9,11,15H,5-8H2,1H3.
What are the key properties of methyl 4-hydroxy-1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]pyrrolidine-2-carboxylate?
methyl 4-hydroxy-1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]pyrrolidine-2-carboxylate has a molecular weight of 315.42 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 115971009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).