tert-butyl N-[(4aS,5S,7aR)-7a-(5-amino-2-fluorophenyl)-5-ethyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate

C19H26FN3O3S — CID 90986293

IUPACtert-butyl N-[(4aS,5S,7aR)-7a-(5-amino-2-fluorophenyl)-5-ethyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate
SMILESCC[C@@H]1OC[C@@]2(c3cc(N)ccc3F)N=C(NC(=O)OC(C)(C)C)SC[C@H]12
InChIInChI=1S/C19H26FN3O3S/c1-5-15-13-9-27-16(22-17(24)26-18(2,3)4)23-19(13,10-25-15)12-8-11(21)6-7-14(12)20/h6-8,13,15H,5,9-10,21H2,1-4H3,(H,22,23,24)/t13-,15+,19+/m1/s1
InChIKeyITXMWWSZECDXGY-WTANOLMUSA-N
MW395.50 g/mol
LogP3.66
Rot. Bonds2

About tert-butyl N-[(4aS,5S,7aR)-7a-(5-amino-2-fluorophenyl)-5-ethyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate

tert-butyl N-[(4aS,5S,7aR)-7a-(5-amino-2-fluorophenyl)-5-ethyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate (PubChem CID 90986293) has the molecular formula C19H26FN3O3S and a molecular weight of 395.50 g/mol. Its IUPAC name is tert-butyl N-[(4aS,5S,7aR)-7a-(5-amino-2-fluorophenyl)-5-ethyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4aS,5S,7aR)-7a-(5-amino-2-fluorophenyl)-5-ethyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate
PubChem CID90986293
Molecular FormulaC19H26FN3O3S
Molecular Weight395.50 g/mol
Exact Mass395.17
IUPAC Nametert-butyl N-[(4aS,5S,7aR)-7a-(5-amino-2-fluorophenyl)-5-ethyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate
SMILESCC[C@@H]1OC[C@@]2(c3cc(N)ccc3F)N=C(NC(=O)OC(C)(C)C)SC[C@H]12
InChIInChI=1S/C19H26FN3O3S/c1-5-15-13-9-27-16(22-17(24)26-18(2,3)4)23-19(13,10-25-15)12-8-11(21)6-7-14(12)20/h6-8,13,15H,5,9-10,21H2,1-4H3,(H,22,23,24)/t13-,15+,19+/m1/s1
InChIKeyITXMWWSZECDXGY-WTANOLMUSA-N
XLogP3.66
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl N-[(4aS,5S,7aR)-7a-(5-amino-2-fluorophenyl)-5-ethyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(6S)-8a-(5-amino-2-fluorophenyl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate
CID 70228021
tert-butyl N-[7a-(2-fluoro-5-nitrophenyl)-5-(methoxymethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate
CID 67477647
tert-butyl N-[(4aR,8aS)-8a-(5-amino-2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]carbamate
CID 59281168
tert-butyl N-[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 67476465
tert-butyl N-[7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 76576687
tert-butyl N-[(4aR)-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 70260502
tert-butyl N-[(4aS,6S,7aR)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate;tert-butyl N-[(4aR,6R,7aS)-7a-(5-amino-2-fluorophenyl)-6-ethoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 158165593
N-[(4aS,5R)-5-ethyl-7a-(2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 70259655
tert-butyl N-[(4aS,7aS)-7a-(5-bromo-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate
CID 135137348
tert-butyl N-[(4aS,7S)-4a-(5-amino-2-fluorophenyl)-2,7-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-3-yl]carbamate
CID 89036683
tert-butyl N-[(7R)-8a-(2-fluorophenyl)-7-(hydroxymethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
CID 70259116
tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-oxazol-2-yl]carbamate
CID 125499635

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4aS,5S,7aR)-7a-(5-amino-2-fluorophenyl)-5-ethyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4aS,5S,7aR)-7a-(5-amino-2-fluorophenyl)-5-ethyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate (CID 90986293) is tert-butyl N-[(4aS,5S,7aR)-7a-(5-amino-2-fluorophenyl)-5-ethyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4aS,5S,7aR)-7a-(5-amino-2-fluorophenyl)-5-ethyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4aS,5S,7aR)-7a-(5-amino-2-fluorophenyl)-5-ethyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate is CC[C@@H]1OC[C@@]2(c3cc(N)ccc3F)N=C(NC(=O)OC(C)(C)C)SC[C@H]12.
What is the InChIKey of tert-butyl N-[(4aS,5S,7aR)-7a-(5-amino-2-fluorophenyl)-5-ethyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate?
The InChIKey is ITXMWWSZECDXGY-WTANOLMUSA-N. The full InChI is InChI=1S/C19H26FN3O3S/c1-5-15-13-9-27-16(22-17(24)26-18(2,3)4)23-19(13,10-25-15)12-8-11(21)6-7-14(12)20/h6-8,13,15H,5,9-10,21H2,1-4H3,(H,22,23,24)/t13-,15+,19+/m1/s1.
What are the key properties of tert-butyl N-[(4aS,5S,7aR)-7a-(5-amino-2-fluorophenyl)-5-ethyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate?
tert-butyl N-[(4aS,5S,7aR)-7a-(5-amino-2-fluorophenyl)-5-ethyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate has a molecular weight of 395.50 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4aS,5S,7aR)-7a-(5-amino-2-fluorophenyl)-5-ethyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate is sourced from PubChem (CID 90986293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).