[(4aS,7R,8aS)-8a-(2-fluorophenyl)-7-(methoxymethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid

C20H27FN2O4S — CID 67279509

IUPAC[(4aS,7R,8aS)-8a-(2-fluorophenyl)-7-(methoxymethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
SMILESCOC[C@H]1C[C@]2(c3ccccc3F)N=C(N(C(=O)O)C(C)(C)C)SC[C@@H]2CO1
InChIInChI=1S/C20H27FN2O4S/c1-19(2,3)23(18(24)25)17-22-20(15-7-5-6-8-16(15)21)9-14(11-26-4)27-10-13(20)12-28-17/h5-8,13-14H,9-12H2,1-4H3,(H,24,25)/t13-,14+,20-/m0/s1
InChIKeyVLZYIYHOLYZKIS-MNVSYLFESA-N
MW410.51 g/mol
LogP3.95
Rot. Bonds3

About [(4aS,7R,8aS)-8a-(2-fluorophenyl)-7-(methoxymethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid

[(4aS,7R,8aS)-8a-(2-fluorophenyl)-7-(methoxymethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid (PubChem CID 67279509) has the molecular formula C20H27FN2O4S and a molecular weight of 410.51 g/mol. Its IUPAC name is [(4aS,7R,8aS)-8a-(2-fluorophenyl)-7-(methoxymethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(4aS,7R,8aS)-8a-(2-fluorophenyl)-7-(methoxymethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
PubChem CID67279509
Molecular FormulaC20H27FN2O4S
Molecular Weight410.51 g/mol
Exact Mass410.17
IUPAC Name[(4aS,7R,8aS)-8a-(2-fluorophenyl)-7-(methoxymethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
SMILESCOC[C@H]1C[C@]2(c3ccccc3F)N=C(N(C(=O)O)C(C)(C)C)SC[C@@H]2CO1
InChIInChI=1S/C20H27FN2O4S/c1-19(2,3)23(18(24)25)17-22-20(15-7-5-6-8-16(15)21)9-14(11-26-4)27-10-13(20)12-28-17/h5-8,13-14H,9-12H2,1-4H3,(H,24,25)/t13-,14+,20-/m0/s1
InChIKeyVLZYIYHOLYZKIS-MNVSYLFESA-N
XLogP3.95
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aS,7R,8aS)-8a-(2-fluorophenyl)-7-(methoxymethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid with MolForge

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Related Compounds

[(4aS,7R,8aS)-8a-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-7-yl]methyl methanesulfonate
CID 57827200
[(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
tert-butyl N-[(4aS,7R,8aS)-8a-(2-fluorophenyl)-7-(methoxymethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
CID 57827607
tert-butyl N-[(4aS,7R,8aS)-7-(fluoromethyl)-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
CID 57827625
[(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
(4aS,7R,8aS)-8a-(2-fluorophenyl)-7-(methoxymethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-amine
CID 57827738
(4aS,5R,8aS)-8a-(2-fluorophenyl)-5-methoxy-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 58405989
tert-butyl N-[(4aS,7S,8aS)-7-ethyl-8a-(2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
CID 59621238
[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(fluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
CID 67217028
[(4aR,6R,8aS)-8a-(5-bromo-2-fluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
CID 67217110
[8a-(5-amino-2-fluorophenyl)-6-(methoxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
CID 67217245

Frequently Asked Questions

What is the IUPAC name of [(4aS,7R,8aS)-8a-(2-fluorophenyl)-7-(methoxymethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [(4aS,7R,8aS)-8a-(2-fluorophenyl)-7-(methoxymethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid (CID 67279509) is [(4aS,7R,8aS)-8a-(2-fluorophenyl)-7-(methoxymethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(4aS,7R,8aS)-8a-(2-fluorophenyl)-7-(methoxymethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(4aS,7R,8aS)-8a-(2-fluorophenyl)-7-(methoxymethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid is COC[C@H]1C[C@]2(c3ccccc3F)N=C(N(C(=O)O)C(C)(C)C)SC[C@@H]2CO1.
What is the InChIKey of [(4aS,7R,8aS)-8a-(2-fluorophenyl)-7-(methoxymethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The InChIKey is VLZYIYHOLYZKIS-MNVSYLFESA-N. The full InChI is InChI=1S/C20H27FN2O4S/c1-19(2,3)23(18(24)25)17-22-20(15-7-5-6-8-16(15)21)9-14(11-26-4)27-10-13(20)12-28-17/h5-8,13-14H,9-12H2,1-4H3,(H,24,25)/t13-,14+,20-/m0/s1.
What are the key properties of [(4aS,7R,8aS)-8a-(2-fluorophenyl)-7-(methoxymethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
[(4aS,7R,8aS)-8a-(2-fluorophenyl)-7-(methoxymethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid has a molecular weight of 410.51 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7R,8aS)-8a-(2-fluorophenyl)-7-(methoxymethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 67279509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).