tert-butyl 5-(methoxymethyl)-2-oxooxathiazolidine-3-carboxylate

C9H17NO5S — CID 122604404

IUPACtert-butyl 5-(methoxymethyl)-2-oxooxathiazolidine-3-carboxylate
SMILESCOCC1CN(C(=O)OC(C)(C)C)S(=O)O1
InChIInChI=1S/C9H17NO5S/c1-9(2,3)14-8(11)10-5-7(6-13-4)15-16(10)12/h7H,5-6H2,1-4H3
InChIKeyWUAFMXMQNQDLQI-UHFFFAOYSA-N
MW251.30 g/mol
LogP0.85
Rot. Bonds2

About tert-butyl 5-(methoxymethyl)-2-oxooxathiazolidine-3-carboxylate

tert-butyl 5-(methoxymethyl)-2-oxooxathiazolidine-3-carboxylate (PubChem CID 122604404) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is tert-butyl 5-(methoxymethyl)-2-oxooxathiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(methoxymethyl)-2-oxooxathiazolidine-3-carboxylate
PubChem CID122604404
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Nametert-butyl 5-(methoxymethyl)-2-oxooxathiazolidine-3-carboxylate
SMILESCOCC1CN(C(=O)OC(C)(C)C)S(=O)O1
InChIInChI=1S/C9H17NO5S/c1-9(2,3)14-8(11)10-5-7(6-13-4)15-16(10)12/h7H,5-6H2,1-4H3
InChIKeyWUAFMXMQNQDLQI-UHFFFAOYSA-N
XLogP0.85
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (6R)-6-methyl-2-oxooxathiazinane-3-carboxylate
CID 67234851
tert-butyl 4-(methoxymethyl)-2-oxooxathiazolidine-3-carboxylate
CID 122604290
tert-butyl (2R)-4-tert-butyl-2-(methoxymethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 129374313
tert-butyl 2-oxooxathiazinane-3-carboxylate
CID 154705598
tert-butyl (3S,4R)-3-amino-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 155675762
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl (2R,4S)-4-bromo-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 155904962
tert-butyl (2S)-2-(methoxymethyl)-4-(2-oxopropyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 124637195
tert-butyl 4-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 25001212
tert-butyl 3-(methoxymethyl)pyrrolidine-1-carboxylate;ethane;formic acid
CID 144976953
tert-butyl 2,2-dihydroxy-4-(methoxymethyl)oxathiazolidine-3-carboxylate
CID 170585109
(2R,4S)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166638370

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(methoxymethyl)-2-oxooxathiazolidine-3-carboxylate?
The IUPAC name of tert-butyl 5-(methoxymethyl)-2-oxooxathiazolidine-3-carboxylate (CID 122604404) is tert-butyl 5-(methoxymethyl)-2-oxooxathiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-(methoxymethyl)-2-oxooxathiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 5-(methoxymethyl)-2-oxooxathiazolidine-3-carboxylate is COCC1CN(C(=O)OC(C)(C)C)S(=O)O1.
What is the InChIKey of tert-butyl 5-(methoxymethyl)-2-oxooxathiazolidine-3-carboxylate?
The InChIKey is WUAFMXMQNQDLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-9(2,3)14-8(11)10-5-7(6-13-4)15-16(10)12/h7H,5-6H2,1-4H3.
What are the key properties of tert-butyl 5-(methoxymethyl)-2-oxooxathiazolidine-3-carboxylate?
tert-butyl 5-(methoxymethyl)-2-oxooxathiazolidine-3-carboxylate has a molecular weight of 251.30 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(methoxymethyl)-2-oxooxathiazolidine-3-carboxylate is sourced from PubChem (CID 122604404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).