tert-butyl 4-ethyl-2-oxooxathiazolidine-3-carboxylate

C9H17NO4S — CID 123671599

IUPACtert-butyl 4-ethyl-2-oxooxathiazolidine-3-carboxylate
SMILESCCC1COS(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO4S/c1-5-7-6-13-15(12)10(7)8(11)14-9(2,3)4/h7H,5-6H2,1-4H3
InChIKeyJLRHCKNTJGHLCM-UHFFFAOYSA-N
MW235.30 g/mol
LogP1.61
Rot. Bonds1

About tert-butyl 4-ethyl-2-oxooxathiazolidine-3-carboxylate

tert-butyl 4-ethyl-2-oxooxathiazolidine-3-carboxylate (PubChem CID 123671599) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is tert-butyl 4-ethyl-2-oxooxathiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-ethyl-2-oxooxathiazolidine-3-carboxylate
PubChem CID123671599
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Nametert-butyl 4-ethyl-2-oxooxathiazolidine-3-carboxylate
SMILESCCC1COS(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO4S/c1-5-7-6-13-15(12)10(7)8(11)14-9(2,3)4/h7H,5-6H2,1-4H3
InChIKeyJLRHCKNTJGHLCM-UHFFFAOYSA-N
XLogP1.61
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (4S)-4-(fluoromethyl)-2-oxooxathiazolidine-3-carboxylate
CID 170603940
tert-butyl (4R)-4-butyl-2-oxooxathiazolidine-3-carboxylate
CID 169102383
tert-butyl 4-(methoxymethyl)-2-oxooxathiazolidine-3-carboxylate
CID 122604290
tert-butyl 2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]oxathiazolidine-3-carboxylate
CID 77293842
tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]-2-oxooxathiazolidine-3-carboxylate
CID 121247963
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
tert-butyl (3S)-3-ethylmorpholine-4-carboxylate
CID 135215862
tert-butyl (4R)-4-(3-bromophenyl)-2-oxooxathiazolidine-3-carboxylate
CID 167386572
tert-butyl (2R)-2-ethyl-5-hydroxypiperazine-1-carboxylate
CID 174176969
tert-butyl (2R)-2-ethylpiperidine-1-carboxylate
CID 45095102
tert-butyl 2-oxooxathiazinane-3-carboxylate
CID 154705598
tert-butyl (2R,5S)-2,5-diethyl-3-hydroxypyrrolidine-1-carboxylate
CID 131734811

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethyl-2-oxooxathiazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-ethyl-2-oxooxathiazolidine-3-carboxylate (CID 123671599) is tert-butyl 4-ethyl-2-oxooxathiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-ethyl-2-oxooxathiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-ethyl-2-oxooxathiazolidine-3-carboxylate is CCC1COS(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-ethyl-2-oxooxathiazolidine-3-carboxylate?
The InChIKey is JLRHCKNTJGHLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-5-7-6-13-15(12)10(7)8(11)14-9(2,3)4/h7H,5-6H2,1-4H3.
What are the key properties of tert-butyl 4-ethyl-2-oxooxathiazolidine-3-carboxylate?
tert-butyl 4-ethyl-2-oxooxathiazolidine-3-carboxylate has a molecular weight of 235.30 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-ethyl-2-oxooxathiazolidine-3-carboxylate is sourced from PubChem (CID 123671599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).