tert-butyl 4,4-dimethyl-2-oxooxathiazinane-3-carboxylate;hydrate

C10H21NO5S — CID 143448137

IUPACtert-butyl 4,4-dimethyl-2-oxooxathiazinane-3-carboxylate;hydrate
SMILESCC(C)(C)OC(=O)N1S(=O)OCCC1(C)C.O
InChIInChI=1S/C10H19NO4S.H2O/c1-9(2,3)15-8(12)11-10(4,5)6-7-14-16(11)13;/h6-7H2,1-5H3;1H2
InChIKeyRXSXQNXYLYOHPT-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.18
Rot. Bonds

About tert-butyl 4,4-dimethyl-2-oxooxathiazinane-3-carboxylate;hydrate

tert-butyl 4,4-dimethyl-2-oxooxathiazinane-3-carboxylate;hydrate (PubChem CID 143448137) has the molecular formula C10H21NO5S and a molecular weight of 267.35 g/mol. Its IUPAC name is tert-butyl 4,4-dimethyl-2-oxooxathiazinane-3-carboxylate;hydrate.

Molecular Properties

Compound Nametert-butyl 4,4-dimethyl-2-oxooxathiazinane-3-carboxylate;hydrate
PubChem CID143448137
Molecular FormulaC10H21NO5S
Molecular Weight267.35 g/mol
Exact Mass267.11
IUPAC Nametert-butyl 4,4-dimethyl-2-oxooxathiazinane-3-carboxylate;hydrate
SMILESCC(C)(C)OC(=O)N1S(=O)OCCC1(C)C.O
InChIInChI=1S/C10H19NO4S.H2O/c1-9(2,3)15-8(12)11-10(4,5)6-7-14-16(11)13;/h6-7H2,1-5H3;1H2
InChIKeyRXSXQNXYLYOHPT-UHFFFAOYSA-N
XLogP1.18
TPSA87.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-oxooxathiazinane-3-carboxylate
CID 154705598
4-O-tert-butyl 5-O-methyl 3-oxo-2-oxa-3λ4-thia-4-azabicyclo[3.1.0]hexane-4,5-dicarboxylate
CID 163614646
tert-butyl 4-(methoxymethyl)-2-oxooxathiazolidine-3-carboxylate
CID 122604290
ditert-butyl 4,4,6,6-tetramethyldiazepane-1,2-dicarboxylate
CID 143288061
tert-butyl 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methylpiperidine-1-carboxylate
CID 11824008
tert-butyl 4-ethyl-2-oxooxathiazolidine-3-carboxylate
CID 123671599
tert-butyl (4S)-4-(fluoromethyl)-2-oxooxathiazolidine-3-carboxylate
CID 170603940
tert-butyl 2-(hydroxymethyl)-2,5,5-trimethylpyrrolidine-1-carboxylate
CID 117274671
tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate
CID 46835621
tert-butyl oxaziridine-2-carboxylate
CID 87264596
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl 3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130003362

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-dimethyl-2-oxooxathiazinane-3-carboxylate;hydrate?
The IUPAC name of tert-butyl 4,4-dimethyl-2-oxooxathiazinane-3-carboxylate;hydrate (CID 143448137) is tert-butyl 4,4-dimethyl-2-oxooxathiazinane-3-carboxylate;hydrate.
What is the SMILES notation for tert-butyl 4,4-dimethyl-2-oxooxathiazinane-3-carboxylate;hydrate?
The canonical SMILES for tert-butyl 4,4-dimethyl-2-oxooxathiazinane-3-carboxylate;hydrate is CC(C)(C)OC(=O)N1S(=O)OCCC1(C)C.O.
What is the InChIKey of tert-butyl 4,4-dimethyl-2-oxooxathiazinane-3-carboxylate;hydrate?
The InChIKey is RXSXQNXYLYOHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S.H2O/c1-9(2,3)15-8(12)11-10(4,5)6-7-14-16(11)13;/h6-7H2,1-5H3;1H2.
What are the key properties of tert-butyl 4,4-dimethyl-2-oxooxathiazinane-3-carboxylate;hydrate?
tert-butyl 4,4-dimethyl-2-oxooxathiazinane-3-carboxylate;hydrate has a molecular weight of 267.35 g/mol, XLogP of 1.18, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-dimethyl-2-oxooxathiazinane-3-carboxylate;hydrate is sourced from PubChem (CID 143448137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).