methyl (2S,4S)-4-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-2-carboxylate

C9H12N2O4S — CID 99737820

IUPACmethyl (2S,4S)-4-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](N2C(=O)CSC2=O)CN1
InChIInChI=1S/C9H12N2O4S/c1-15-8(13)6-2-5(3-10-6)11-7(12)4-16-9(11)14/h5-6,10H,2-4H2,1H3/t5-,6-/m0/s1
InChIKeyJZIPEFDFHGDIPK-WDSKDSINSA-N
MW244.27 g/mol
LogP-0.41
Rot. Bonds2

About methyl (2S,4S)-4-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-2-carboxylate

methyl (2S,4S)-4-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-2-carboxylate (PubChem CID 99737820) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is methyl (2S,4S)-4-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-2-carboxylate
PubChem CID99737820
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Namemethyl (2S,4S)-4-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](N2C(=O)CSC2=O)CN1
InChIInChI=1S/C9H12N2O4S/c1-15-8(13)6-2-5(3-10-6)11-7(12)4-16-9(11)14/h5-6,10H,2-4H2,1H3/t5-,6-/m0/s1
InChIKeyJZIPEFDFHGDIPK-WDSKDSINSA-N
XLogP-0.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-aziridine-2-carboxylate
CID 10329257
methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 7021050
methyl (2S)-4-iodopyrrolidine-2-carboxylate
CID 70651228
methyl (4R)-3-azabicyclo[4.1.0]heptane-4-carboxylate
CID 178103396
methyl (2S,4R)-4-sulfanylpyrrolidine-2-carboxylate
CID 137346896
methyl (2S,4S)-4-methoxypyrrolidine-2-carboxylate
CID 14036209
methyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 12764090
methyl (2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate;hydrochloride
CID 171397509
3-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-(4-methoxyphenyl)azetidine-1-carboxamide
CID 121155297
methyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate
CID 14036227
methyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate
CID 66880559
methyl 4-[(1-methylpiperidin-3-yl)methyl]pyrrolidine-2-carboxylate
CID 117270104

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-2-carboxylate (CID 99737820) is methyl (2S,4S)-4-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](N2C(=O)CSC2=O)CN1.
What is the InChIKey of methyl (2S,4S)-4-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-2-carboxylate?
The InChIKey is JZIPEFDFHGDIPK-WDSKDSINSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-15-8(13)6-2-5(3-10-6)11-7(12)4-16-9(11)14/h5-6,10H,2-4H2,1H3/t5-,6-/m0/s1.
What are the key properties of methyl (2S,4S)-4-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-2-carboxylate has a molecular weight of 244.27 g/mol, XLogP of -0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 99737820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).