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

C20H26F2N2O5S — CID 118553303

IUPACtert-butyl N-[(4aS,7aS)-7-(fluoromethyl)-4a-(2-fluorophenyl)-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(CF)[C@H]2S(=O)(=O)C1(C)C
InChIInChI=1S/C20H26F2N2O5S/c1-18(2,3)29-17(25)23-16-19(4,5)30(26,27)15-14(10-21)28-11-20(15,24-16)12-8-6-7-9-13(12)22/h6-9,14-15H,10-11H2,1-5H3,(H,23,24,25)/t14?,15-,20-/m1/s1
InChIKeyVSZRPDCPMHHWDC-XUERPSFUSA-N
MW444.50 g/mol
LogP2.89
Rot. Bonds2

About tert-butyl N-[(4aS,7aS)-7-(fluoromethyl)-4a-(2-fluorophenyl)-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)-7-(fluoromethyl)-4a-(2-fluorophenyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-3-yl]carbamate (PubChem CID 118553303) has the molecular formula C20H26F2N2O5S and a molecular weight of 444.50 g/mol. Its IUPAC name is tert-butyl N-[(4aS,7aS)-7-(fluoromethyl)-4a-(2-fluorophenyl)-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)-7-(fluoromethyl)-4a-(2-fluorophenyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-3-yl]carbamate
PubChem CID118553303
Molecular FormulaC20H26F2N2O5S
Molecular Weight444.50 g/mol
Exact Mass444.15
IUPAC Nametert-butyl N-[(4aS,7aS)-7-(fluoromethyl)-4a-(2-fluorophenyl)-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(CF)[C@H]2S(=O)(=O)C1(C)C
InChIInChI=1S/C20H26F2N2O5S/c1-18(2,3)29-17(25)23-16-19(4,5)30(26,27)15-14(10-21)28-11-20(15,24-16)12-8-6-7-9-13(12)22/h6-9,14-15H,10-11H2,1-5H3,(H,23,24,25)/t14?,15-,20-/m1/s1
InChIKeyVSZRPDCPMHHWDC-XUERPSFUSA-N
XLogP2.89
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(4aS,7aS)-7-(fluoromethyl)-4a-(2-fluorophenyl)-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)-7-(fluoromethyl)-4a-(2-fluorophenyl)-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)-7-(fluoromethyl)-4a-(2-fluorophenyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-3-yl]carbamate (CID 118553303) is tert-butyl N-[(4aS,7aS)-7-(fluoromethyl)-4a-(2-fluorophenyl)-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)-7-(fluoromethyl)-4a-(2-fluorophenyl)-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)-7-(fluoromethyl)-4a-(2-fluorophenyl)-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(CF)[C@H]2S(=O)(=O)C1(C)C.
What is the InChIKey of tert-butyl N-[(4aS,7aS)-7-(fluoromethyl)-4a-(2-fluorophenyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-3-yl]carbamate?
The InChIKey is VSZRPDCPMHHWDC-XUERPSFUSA-N. The full InChI is InChI=1S/C20H26F2N2O5S/c1-18(2,3)29-17(25)23-16-19(4,5)30(26,27)15-14(10-21)28-11-20(15,24-16)12-8-6-7-9-13(12)22/h6-9,14-15H,10-11H2,1-5H3,(H,23,24,25)/t14?,15-,20-/m1/s1.
What are the key properties of tert-butyl N-[(4aS,7aS)-7-(fluoromethyl)-4a-(2-fluorophenyl)-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)-7-(fluoromethyl)-4a-(2-fluorophenyl)-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 444.50 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4aS,7aS)-7-(fluoromethyl)-4a-(2-fluorophenyl)-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 118553303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).