tert-butyl N-[(4aS,7aS)-4a-(2-fluorophenyl)-7-(hydroxymethyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-3-yl]carbamate

C20H27FN2O6S — CID 118553306

IUPACtert-butyl N-[(4aS,7aS)-4a-(2-fluorophenyl)-7-(hydroxymethyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@@]2(c3ccccc3F)COC(CO)[C@H]2S(=O)(=O)C1(C)C
InChIInChI=1S/C20H27FN2O6S/c1-18(2,3)29-17(25)22-16-19(4,5)30(26,27)15-14(10-24)28-11-20(15,23-16)12-8-6-7-9-13(12)21/h6-9,14-15,24H,10-11H2,1-5H3,(H,22,23,25)/t14?,15-,20-/m1/s1
InChIKeyMMHWUOQXIHWASW-XUERPSFUSA-N
MW442.51 g/mol
LogP1.91
Rot. Bonds2

About tert-butyl N-[(4aS,7aS)-4a-(2-fluorophenyl)-7-(hydroxymethyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-3-yl]carbamate

tert-butyl N-[(4aS,7aS)-4a-(2-fluorophenyl)-7-(hydroxymethyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-3-yl]carbamate (PubChem CID 118553306) has the molecular formula C20H27FN2O6S and a molecular weight of 442.51 g/mol. Its IUPAC name is tert-butyl N-[(4aS,7aS)-4a-(2-fluorophenyl)-7-(hydroxymethyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4aS,7aS)-4a-(2-fluorophenyl)-7-(hydroxymethyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-3-yl]carbamate
PubChem CID118553306
Molecular FormulaC20H27FN2O6S
Molecular Weight442.51 g/mol
Exact Mass442.16
IUPAC Nametert-butyl N-[(4aS,7aS)-4a-(2-fluorophenyl)-7-(hydroxymethyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=N[C@@]2(c3ccccc3F)COC(CO)[C@H]2S(=O)(=O)C1(C)C
InChIInChI=1S/C20H27FN2O6S/c1-18(2,3)29-17(25)22-16-19(4,5)30(26,27)15-14(10-24)28-11-20(15,23-16)12-8-6-7-9-13(12)21/h6-9,14-15,24H,10-11H2,1-5H3,(H,22,23,25)/t14?,15-,20-/m1/s1
InChIKeyMMHWUOQXIHWASW-XUERPSFUSA-N
XLogP1.91
TPSA114.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(4aS,7aS)-4a-(2-fluorophenyl)-7-(hydroxymethyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4aS,7aS)-4a-(2-fluorophenyl)-7-(hydroxymethyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(4aS,7aS)-4a-(2-fluorophenyl)-7-(hydroxymethyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-3-yl]carbamate (CID 118553306) is tert-butyl N-[(4aS,7aS)-4a-(2-fluorophenyl)-7-(hydroxymethyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4aS,7aS)-4a-(2-fluorophenyl)-7-(hydroxymethyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4aS,7aS)-4a-(2-fluorophenyl)-7-(hydroxymethyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-3-yl]carbamate is CC(C)(C)OC(=O)NC1=N[C@@]2(c3ccccc3F)COC(CO)[C@H]2S(=O)(=O)C1(C)C.
What is the InChIKey of tert-butyl N-[(4aS,7aS)-4a-(2-fluorophenyl)-7-(hydroxymethyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-3-yl]carbamate?
The InChIKey is MMHWUOQXIHWASW-XUERPSFUSA-N. The full InChI is InChI=1S/C20H27FN2O6S/c1-18(2,3)29-17(25)22-16-19(4,5)30(26,27)15-14(10-24)28-11-20(15,23-16)12-8-6-7-9-13(12)21/h6-9,14-15,24H,10-11H2,1-5H3,(H,22,23,25)/t14?,15-,20-/m1/s1.
What are the key properties of tert-butyl N-[(4aS,7aS)-4a-(2-fluorophenyl)-7-(hydroxymethyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-3-yl]carbamate?
tert-butyl N-[(4aS,7aS)-4a-(2-fluorophenyl)-7-(hydroxymethyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-3-yl]carbamate has a molecular weight of 442.51 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4aS,7aS)-4a-(2-fluorophenyl)-7-(hydroxymethyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-3-yl]carbamate is sourced from PubChem (CID 118553306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).