tert-butyl (3aS,8bR)-8-fluoro-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylate

C14H16FNO4S — CID 164603579

IUPACtert-butyl (3aS,8bR)-8-fluoro-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2c3c(F)cccc3C[C@@H]2OS1=O
InChIInChI=1S/C14H16FNO4S/c1-14(2,3)19-13(17)16-12-10(20-21(16)18)7-8-5-4-6-9(15)11(8)12/h4-6,10,12H,7H2,1-3H3/t10-,12-,21?/m0/s1
InChIKeyRRCMVHFXQGLHFE-WRFWYCALSA-N
MW313.35 g/mol
LogP2.64
Rot. Bonds

About tert-butyl (3aS,8bR)-8-fluoro-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylate

tert-butyl (3aS,8bR)-8-fluoro-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylate (PubChem CID 164603579) has the molecular formula C14H16FNO4S and a molecular weight of 313.35 g/mol. Its IUPAC name is tert-butyl (3aS,8bR)-8-fluoro-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,8bR)-8-fluoro-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylate
PubChem CID164603579
Molecular FormulaC14H16FNO4S
Molecular Weight313.35 g/mol
Exact Mass313.08
IUPAC Nametert-butyl (3aS,8bR)-8-fluoro-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2c3c(F)cccc3C[C@@H]2OS1=O
InChIInChI=1S/C14H16FNO4S/c1-14(2,3)19-13(17)16-12-10(20-21(16)18)7-8-5-4-6-9(15)11(8)12/h4-6,10,12H,7H2,1-3H3/t10-,12-,21?/m0/s1
InChIKeyRRCMVHFXQGLHFE-WRFWYCALSA-N
XLogP2.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3aS,8bR)-8-fluoro-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylate with MolForge

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Related Compounds

(3aS-cis)-(-)-3,3a,8,8a-Tetrahydro-2H-indeno[1,2-d]oxazol-2-one
CID 10954036
(3aR-cis)-(+)-3,3a,8,8a-Tetrahydro-2H-indeno[1,2-d]oxazol-2-one
CID 11789720
1,3a,4,8b-Tetrahydroindeno[1,2-d]oxazol-2-one
CID 4377951
3-propionyl-(3aS-cis)-3,3a,8,8a-tetrahydro-2H-indeno[1,2-d]oxazol-2-one
CID 10966336
3-propionyl-(3aR-cis)-3,3a,8,8a-tetrahydro-2H-indeno[1,2-d]oxazol-2-one
CID 15145888
tert-butyl N-carbonofluoridoyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamate
CID 88023942
tert-butyl N-[(1R,2S)-7-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 164603349
(2R,3aR,8bS)-8-fluoro-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylic acid
CID 174227174
(3aS,8bR)-8-fluoro-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylic acid
CID 174227175
(3aS,8bR)-8-fluoro-2,2-dioxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylic acid
CID 174227190
(3aR,8bS)-1-amino-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 11127070
(3aR,8bS)-1-[(E)-1-bromohept-1-enyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 11245023

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,8bR)-8-fluoro-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylate?
The IUPAC name of tert-butyl (3aS,8bR)-8-fluoro-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylate (CID 164603579) is tert-butyl (3aS,8bR)-8-fluoro-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylate.
What is the SMILES notation for tert-butyl (3aS,8bR)-8-fluoro-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylate?
The canonical SMILES for tert-butyl (3aS,8bR)-8-fluoro-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2c3c(F)cccc3C[C@@H]2OS1=O.
What is the InChIKey of tert-butyl (3aS,8bR)-8-fluoro-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylate?
The InChIKey is RRCMVHFXQGLHFE-WRFWYCALSA-N. The full InChI is InChI=1S/C14H16FNO4S/c1-14(2,3)19-13(17)16-12-10(20-21(16)18)7-8-5-4-6-9(15)11(8)12/h4-6,10,12H,7H2,1-3H3/t10-,12-,21?/m0/s1.
What are the key properties of tert-butyl (3aS,8bR)-8-fluoro-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylate?
tert-butyl (3aS,8bR)-8-fluoro-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,8bR)-8-fluoro-2-oxo-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole-1-carboxylate is sourced from PubChem (CID 164603579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).