tert-butyl (4S)-4-(fluoromethyl)-2-oxooxathiazolidine-3-carboxylate

C8H14FNO4S — CID 170603940

IUPACtert-butyl (4S)-4-(fluoromethyl)-2-oxooxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CF)COS1=O
InChIInChI=1S/C8H14FNO4S/c1-8(2,3)14-7(11)10-6(4-9)5-13-15(10)12/h6H,4-5H2,1-3H3/t6-,15?/m1/s1
InChIKeyHIKHJVOLAIPIEM-WVEXHBNRSA-N
MW239.27 g/mol
LogP1.17
Rot. Bonds1

About tert-butyl (4S)-4-(fluoromethyl)-2-oxooxathiazolidine-3-carboxylate

tert-butyl (4S)-4-(fluoromethyl)-2-oxooxathiazolidine-3-carboxylate (PubChem CID 170603940) has the molecular formula C8H14FNO4S and a molecular weight of 239.27 g/mol. Its IUPAC name is tert-butyl (4S)-4-(fluoromethyl)-2-oxooxathiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(fluoromethyl)-2-oxooxathiazolidine-3-carboxylate
PubChem CID170603940
Molecular FormulaC8H14FNO4S
Molecular Weight239.27 g/mol
Exact Mass239.06
IUPAC Nametert-butyl (4S)-4-(fluoromethyl)-2-oxooxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CF)COS1=O
InChIInChI=1S/C8H14FNO4S/c1-8(2,3)14-7(11)10-6(4-9)5-13-15(10)12/h6H,4-5H2,1-3H3/t6-,15?/m1/s1
InChIKeyHIKHJVOLAIPIEM-WVEXHBNRSA-N
XLogP1.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-ethyl-2-oxooxathiazolidine-3-carboxylate
CID 123671599
tert-butyl 4-(methoxymethyl)-2-oxooxathiazolidine-3-carboxylate
CID 122604290
tert-butyl (4R)-4-butyl-2-oxooxathiazolidine-3-carboxylate
CID 169102383
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 (2S,4R)-2-(fluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 97103095
tert-butyl (4R)-4-(3-bromophenyl)-2-oxooxathiazolidine-3-carboxylate
CID 167386572
tert-butyl 2-oxooxathiazinane-3-carboxylate
CID 154705598
tert-butyl (6R)-6-methyl-2-oxooxathiazinane-3-carboxylate
CID 67234851
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl 5-(methoxymethyl)-2-oxooxathiazolidine-3-carboxylate
CID 122604404

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(fluoromethyl)-2-oxooxathiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(fluoromethyl)-2-oxooxathiazolidine-3-carboxylate (CID 170603940) is tert-butyl (4S)-4-(fluoromethyl)-2-oxooxathiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(fluoromethyl)-2-oxooxathiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(fluoromethyl)-2-oxooxathiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](CF)COS1=O.
What is the InChIKey of tert-butyl (4S)-4-(fluoromethyl)-2-oxooxathiazolidine-3-carboxylate?
The InChIKey is HIKHJVOLAIPIEM-WVEXHBNRSA-N. The full InChI is InChI=1S/C8H14FNO4S/c1-8(2,3)14-7(11)10-6(4-9)5-13-15(10)12/h6H,4-5H2,1-3H3/t6-,15?/m1/s1.
What are the key properties of tert-butyl (4S)-4-(fluoromethyl)-2-oxooxathiazolidine-3-carboxylate?
tert-butyl (4S)-4-(fluoromethyl)-2-oxooxathiazolidine-3-carboxylate has a molecular weight of 239.27 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(fluoromethyl)-2-oxooxathiazolidine-3-carboxylate is sourced from PubChem (CID 170603940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).