tert-butyl 2,2-dihydroxy-4-(methoxymethyl)oxathiazolidine-3-carboxylate

C9H19NO6S — CID 170585109

IUPACtert-butyl 2,2-dihydroxy-4-(methoxymethyl)oxathiazolidine-3-carboxylate
SMILESCOCC1COS(O)(O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C9H19NO6S/c1-9(2,3)16-8(11)10-7(5-14-4)6-15-17(10,12)13/h7,12-13H,5-6H2,1-4H3
InChIKeyJODQIWFFKDQLJG-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.85
Rot. Bonds2

About tert-butyl 2,2-dihydroxy-4-(methoxymethyl)oxathiazolidine-3-carboxylate

tert-butyl 2,2-dihydroxy-4-(methoxymethyl)oxathiazolidine-3-carboxylate (PubChem CID 170585109) has the molecular formula C9H19NO6S and a molecular weight of 269.32 g/mol. Its IUPAC name is tert-butyl 2,2-dihydroxy-4-(methoxymethyl)oxathiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dihydroxy-4-(methoxymethyl)oxathiazolidine-3-carboxylate
PubChem CID170585109
Molecular FormulaC9H19NO6S
Molecular Weight269.32 g/mol
Exact Mass269.09
IUPAC Nametert-butyl 2,2-dihydroxy-4-(methoxymethyl)oxathiazolidine-3-carboxylate
SMILESCOCC1COS(O)(O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C9H19NO6S/c1-9(2,3)16-8(11)10-7(5-14-4)6-15-17(10,12)13/h7,12-13H,5-6H2,1-4H3
InChIKeyJODQIWFFKDQLJG-UHFFFAOYSA-N
XLogP1.85
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2,2-dihydroxy-4-(methoxymethyl)oxathiazolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(methoxymethyl)-2-oxooxathiazolidine-3-carboxylate
CID 122604290
tert-butyl (4S)-2,2-dioxo-4-[2-(trideuteriomethoxy)ethyl]oxathiazolidine-3-carboxylate
CID 170585062
tert-butyl (4R)-2,2-dioxo-4-[(4-phenylmethoxycyclohexyl)oxymethyl]oxathiazolidine-3-carboxylate
CID 134357616
tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510
tert-butyl (4S)-4-[(3-chlorophenyl)methyl]-2,2-dioxooxathiazolidine-3-carboxylate
CID 87254310
tert-butyl 4-[(2R)-butan-2-yl]-2,2-dioxooxathiazolidine-3-carboxylate
CID 135074460
tert-butyl (2R,4S)-4-bromo-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 155904962
tert-butyl 4-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 25001212
tert-butyl 2,2-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]oxathiazolidine-3-carboxylate
CID 87254282
tert-butyl 4-(hydroxymethyl)-2-(methoxymethyl)piperidine-1-carboxylate
CID 172691809
tert-butyl 4-formyl-2-(methoxymethyl)-6-methylpiperidine-1-carboxylate
CID 167063617
tert-butyl (3S,4R)-3-amino-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 155675762

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dihydroxy-4-(methoxymethyl)oxathiazolidine-3-carboxylate?
The IUPAC name of tert-butyl 2,2-dihydroxy-4-(methoxymethyl)oxathiazolidine-3-carboxylate (CID 170585109) is tert-butyl 2,2-dihydroxy-4-(methoxymethyl)oxathiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dihydroxy-4-(methoxymethyl)oxathiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 2,2-dihydroxy-4-(methoxymethyl)oxathiazolidine-3-carboxylate is COCC1COS(O)(O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,2-dihydroxy-4-(methoxymethyl)oxathiazolidine-3-carboxylate?
The InChIKey is JODQIWFFKDQLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO6S/c1-9(2,3)16-8(11)10-7(5-14-4)6-15-17(10,12)13/h7,12-13H,5-6H2,1-4H3.
What are the key properties of tert-butyl 2,2-dihydroxy-4-(methoxymethyl)oxathiazolidine-3-carboxylate?
tert-butyl 2,2-dihydroxy-4-(methoxymethyl)oxathiazolidine-3-carboxylate has a molecular weight of 269.32 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dihydroxy-4-(methoxymethyl)oxathiazolidine-3-carboxylate is sourced from PubChem (CID 170585109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).