tert-butyl N-[(6R)-8a-(2-fluorophenyl)-6-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamate

C19H25FN2O3S — CID 67477674

IUPACtert-butyl N-[(6R)-8a-(2-fluorophenyl)-6-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=NC2(c3ccccc3F)CC[C@@H](O)CC2CS1
InChIInChI=1S/C19H25FN2O3S/c1-18(2,3)25-17(24)21-16-22-19(14-6-4-5-7-15(14)20)9-8-13(23)10-12(19)11-26-16/h4-7,12-13,23H,8-11H2,1-3H3,(H,21,22,24)/t12?,13-,19?/m1/s1
InChIKeyKUTJSYNKOOMNPP-FWHMADFJSA-N
MW380.49 g/mol
LogP3.81
Rot. Bonds1

About tert-butyl N-[(6R)-8a-(2-fluorophenyl)-6-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamate

tert-butyl N-[(6R)-8a-(2-fluorophenyl)-6-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamate (PubChem CID 67477674) has the molecular formula C19H25FN2O3S and a molecular weight of 380.49 g/mol. Its IUPAC name is tert-butyl N-[(6R)-8a-(2-fluorophenyl)-6-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6R)-8a-(2-fluorophenyl)-6-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamate
PubChem CID67477674
Molecular FormulaC19H25FN2O3S
Molecular Weight380.49 g/mol
Exact Mass380.16
IUPAC Nametert-butyl N-[(6R)-8a-(2-fluorophenyl)-6-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=NC2(c3ccccc3F)CC[C@@H](O)CC2CS1
InChIInChI=1S/C19H25FN2O3S/c1-18(2,3)25-17(24)21-16-22-19(14-6-4-5-7-15(14)20)9-8-13(23)10-12(19)11-26-16/h4-7,12-13,23H,8-11H2,1-3H3,(H,21,22,24)/t12?,13-,19?/m1/s1
InChIKeyKUTJSYNKOOMNPP-FWHMADFJSA-N
XLogP3.81
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[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-[(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-[(4aS,10aR)-6-bromo-10a-(2-fluorophenyl)-9-methoxy-4,4a,5,10-tetrahydropyrido[4,3-g][3,1]benzothiazin-2-yl]carbamate
CID 142421310
tert-butyl 2-[(4aR,6R,8aS)-6-fluoro-8a-(2-fluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]acetate
CID 157141077
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-[(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
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-[(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-[(4aR,6R)-7a-(2-fluoro-5-nitrophenyl)-6-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 70259467
tert-butyl N-[(4aR,6R,7aR)-6-fluoro-7a-(2-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 143834662

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6R)-8a-(2-fluorophenyl)-6-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(6R)-8a-(2-fluorophenyl)-6-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamate (CID 67477674) is tert-butyl N-[(6R)-8a-(2-fluorophenyl)-6-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(6R)-8a-(2-fluorophenyl)-6-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(6R)-8a-(2-fluorophenyl)-6-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamate is CC(C)(C)OC(=O)NC1=NC2(c3ccccc3F)CC[C@@H](O)CC2CS1.
What is the InChIKey of tert-butyl N-[(6R)-8a-(2-fluorophenyl)-6-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamate?
The InChIKey is KUTJSYNKOOMNPP-FWHMADFJSA-N. The full InChI is InChI=1S/C19H25FN2O3S/c1-18(2,3)25-17(24)21-16-22-19(14-6-4-5-7-15(14)20)9-8-13(23)10-12(19)11-26-16/h4-7,12-13,23H,8-11H2,1-3H3,(H,21,22,24)/t12?,13-,19?/m1/s1.
What are the key properties of tert-butyl N-[(6R)-8a-(2-fluorophenyl)-6-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamate?
tert-butyl N-[(6R)-8a-(2-fluorophenyl)-6-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamate has a molecular weight of 380.49 g/mol, XLogP of 3.81, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6R)-8a-(2-fluorophenyl)-6-hydroxy-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamate is sourced from PubChem (CID 67477674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).