methyl (4R,5S)-4-acetyl-5-hydroperoxy-2,2-dimethyl-1,3-thiazolidine-3-carboxylate

C9H15NO5S — CID 134995666

IUPACmethyl (4R,5S)-4-acetyl-5-hydroperoxy-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
SMILESCOC(=O)N1[C@H](C(C)=O)[C@@H](OO)SC1(C)C
InChIInChI=1S/C9H15NO5S/c1-5(11)6-7(15-13)16-9(2,3)10(6)8(12)14-4/h6-7,13H,1-4H3/t6-,7+/m1/s1
InChIKeyZUYCVFNUTPRMFW-RQJHMYQMSA-N
MW249.29 g/mol
LogP1.31
Rot. Bonds2

About methyl (4R,5S)-4-acetyl-5-hydroperoxy-2,2-dimethyl-1,3-thiazolidine-3-carboxylate

methyl (4R,5S)-4-acetyl-5-hydroperoxy-2,2-dimethyl-1,3-thiazolidine-3-carboxylate (PubChem CID 134995666) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is methyl (4R,5S)-4-acetyl-5-hydroperoxy-2,2-dimethyl-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S)-4-acetyl-5-hydroperoxy-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
PubChem CID134995666
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Namemethyl (4R,5S)-4-acetyl-5-hydroperoxy-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
SMILESCOC(=O)N1[C@H](C(C)=O)[C@@H](OO)SC1(C)C
InChIInChI=1S/C9H15NO5S/c1-5(11)6-7(15-13)16-9(2,3)10(6)8(12)14-4/h6-7,13H,1-4H3/t6-,7+/m1/s1
InChIKeyZUYCVFNUTPRMFW-RQJHMYQMSA-N
XLogP1.31
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl (4R)-4-acetyl-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
CID 134896191
1-[(4R,5S)-5-hydroperoxy-3-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-4-yl]ethanone
CID 134928400
Ethyl 2,3-diacetyl-2-methyl-1,3-thiazolidine-4-carboxylate
CID 89505510
Ethyl 2-acetyl-2-methyl-3-propanoyl-1,3-thiazolidine-4-carboxylate
CID 89505519
Methyl 2,3-diacetyl-2-methyl-1,3-thiazolidine-4-carboxylate
CID 89505524
(4R)-3-(3-methoxypropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 53211616
2-Ethyl-3-(3-methoxypropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63790945
3-(3-Methoxypropanoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792310

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S)-4-acetyl-5-hydroperoxy-2,2-dimethyl-1,3-thiazolidine-3-carboxylate?
The IUPAC name of methyl (4R,5S)-4-acetyl-5-hydroperoxy-2,2-dimethyl-1,3-thiazolidine-3-carboxylate (CID 134995666) is methyl (4R,5S)-4-acetyl-5-hydroperoxy-2,2-dimethyl-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for methyl (4R,5S)-4-acetyl-5-hydroperoxy-2,2-dimethyl-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for methyl (4R,5S)-4-acetyl-5-hydroperoxy-2,2-dimethyl-1,3-thiazolidine-3-carboxylate is COC(=O)N1[C@H](C(C)=O)[C@@H](OO)SC1(C)C.
What is the InChIKey of methyl (4R,5S)-4-acetyl-5-hydroperoxy-2,2-dimethyl-1,3-thiazolidine-3-carboxylate?
The InChIKey is ZUYCVFNUTPRMFW-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-5(11)6-7(15-13)16-9(2,3)10(6)8(12)14-4/h6-7,13H,1-4H3/t6-,7+/m1/s1.
What are the key properties of methyl (4R,5S)-4-acetyl-5-hydroperoxy-2,2-dimethyl-1,3-thiazolidine-3-carboxylate?
methyl (4R,5S)-4-acetyl-5-hydroperoxy-2,2-dimethyl-1,3-thiazolidine-3-carboxylate has a molecular weight of 249.29 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S)-4-acetyl-5-hydroperoxy-2,2-dimethyl-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 134995666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).