[(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid

C19H25FN2O4S — CID 71268751

IUPAC[(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1=N[C@@]2(c3ccccc3F)CO[C@@H](CO)C[C@H]2CS1
InChIInChI=1S/C19H25FN2O4S/c1-18(2,3)22(17(24)25)16-21-19(14-6-4-5-7-15(14)20)11-26-13(9-23)8-12(19)10-27-16/h4-7,12-13,23H,8-11H2,1-3H3,(H,24,25)/t12-,13+,19-/m0/s1
InChIKeyGFDAISRDDKXUFP-QUJCMNEKSA-N
MW396.48 g/mol
LogP3.30
Rot. Bonds2

About [(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid

[(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid (PubChem CID 71268751) has the molecular formula C19H25FN2O4S and a molecular weight of 396.48 g/mol. Its IUPAC name is [(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
PubChem CID71268751
Molecular FormulaC19H25FN2O4S
Molecular Weight396.48 g/mol
Exact Mass396.15
IUPAC Name[(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1=N[C@@]2(c3ccccc3F)CO[C@@H](CO)C[C@H]2CS1
InChIInChI=1S/C19H25FN2O4S/c1-18(2,3)22(17(24)25)16-21-19(14-6-4-5-7-15(14)20)11-26-13(9-23)8-12(19)10-27-16/h4-7,12-13,23H,8-11H2,1-3H3,(H,24,25)/t12-,13+,19-/m0/s1
InChIKeyGFDAISRDDKXUFP-QUJCMNEKSA-N
XLogP3.30
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid with MolForge

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Related Compounds

(4R,4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(methoxymethyl)-4-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 73507168
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 73507384
(4aR,6R,8aS)-6-(ethoxymethyl)-8a-(2-fluorophenyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 71268762
(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(propan-2-yloxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 71268769
(4R,4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(ethoxymethyl)-4-methyl-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
CID 73507169
(4R,4aR,6R,8aS)-8a-(2,4-difluorophenyl)-4-methyl-6-[(propan-2-yloxy)methyl]-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
CID 73507383
[(4aR,6R,8aS)-2-amino-8a-(2-fluorophenyl)-4,4a,5,6,8,8a-hexahydro-7-oxa-3-thia-1-azanaphthalen-6-yl]methanol
CID 58406040
(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 58406128
[(4aR,6R,8aS)-2-amino-8a-(2,4-difluorophenyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-6-yl]methanol
CID 71268858
[(4aS,7R,8aS)-2-amino-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-7-yl]methanol
CID 57827251
tert-butyl N-[(4aS,7R,8aS)-8a-(2-fluorophenyl)-7-(hydroxymethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
CID 57827502
[(4aS,5S,8aS)-2-amino-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-5-yl]methanol
CID 57827640

Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid (CID 71268751) is [(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)C1=N[C@@]2(c3ccccc3F)CO[C@@H](CO)C[C@H]2CS1.
What is the InChIKey of [(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The InChIKey is GFDAISRDDKXUFP-QUJCMNEKSA-N. The full InChI is InChI=1S/C19H25FN2O4S/c1-18(2,3)22(17(24)25)16-21-19(14-6-4-5-7-15(14)20)11-26-13(9-23)8-12(19)10-27-16/h4-7,12-13,23H,8-11H2,1-3H3,(H,24,25)/t12-,13+,19-/m0/s1.
What are the key properties of [(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
[(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid has a molecular weight of 396.48 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,8aS)-8a-(2-fluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 71268751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).