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

C19H26FN3O4S — CID 67217277

IUPAC[(4aS,5R,8aS)-8a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
SMILESCO[C@H]1COC[C@]2(c3cc(N)ccc3F)N=C(N(C(=O)O)C(C)(C)C)SC[C@H]12
InChIInChI=1S/C19H26FN3O4S/c1-18(2,3)23(17(24)25)16-22-19(12-7-11(21)5-6-14(12)20)10-27-8-15(26-4)13(19)9-28-16/h5-7,13,15H,8-10,21H2,1-4H3,(H,24,25)/t13-,15+,19-/m1/s1
InChIKeyRUYVKGRSTBLQMN-FRIZHTMISA-N
MW411.50 g/mol
LogP3.15
Rot. Bonds2

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

[(4aS,5R,8aS)-8a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid (PubChem CID 67217277) has the molecular formula C19H26FN3O4S and a molecular weight of 411.50 g/mol. Its IUPAC name is [(4aS,5R,8aS)-8a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(4aS,5R,8aS)-8a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
PubChem CID67217277
Molecular FormulaC19H26FN3O4S
Molecular Weight411.50 g/mol
Exact Mass411.16
IUPAC Name[(4aS,5R,8aS)-8a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid
SMILESCO[C@H]1COC[C@]2(c3cc(N)ccc3F)N=C(N(C(=O)O)C(C)(C)C)SC[C@H]12
InChIInChI=1S/C19H26FN3O4S/c1-18(2,3)23(17(24)25)16-22-19(12-7-11(21)5-6-14(12)20)10-27-8-15(26-4)13(19)9-28-16/h5-7,13,15H,8-10,21H2,1-4H3,(H,24,25)/t13-,15+,19-/m1/s1
InChIKeyRUYVKGRSTBLQMN-FRIZHTMISA-N
XLogP3.15
TPSA97.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4aS,5R,8aS)-8a-(5-amino-2-fluorophenyl)-5-methoxy-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

US10889595, Example 7
CID 141510882
tert-butyl [(4aR,6R,8aS)-8a-(5-nitro-2-fluorophenyl)-6-fluoromethyl-4,4a,5,6,8,8a-hexahydro-7-oxa-3-thia-1-azanaphthalen-2-yl]carbamate
CID 57475688
tert-butyl N-[(4aS,5R,7aS)-7a-(5-amino-2-fluorophenyl)-5-ethyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate
CID 57827122
tert-butyl N-[(4aS,7R,8aS)-8a-(5-amino-2-fluorophenyl)-7-(methoxymethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
CID 57827145
tert-butyl N-[(4aS,8aS)-8a-(5-amino-2-fluorophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
CID 57827157
tert-butyl N-[(4aS,5S,8aS)-8a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
CID 57827162
tert-butyl ((4aS,5S,7aS)-7a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-4a,5,7,7a-tetrahydro-4H-furo[3,4-d][1,3]thiazin-2-yl)carbamate
CID 57827228
tert-butyl N-[(4aS,7S,7aS)-7a-(5-amino-2-fluorophenyl)-7-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate
CID 57827247
tert-butyl N-[(4aS,7aS)-7a-(5-amino-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate
CID 57827259
tert-butyl N-[(4aS,7R,8aS)-8a-(5-amino-2-fluorophenyl)-7-(fluoromethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
CID 57827337
tert-butyl N-[(4aS,5R,7aS)-7a-(5-amino-2-fluorophenyl)-5-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate
CID 57827455
tert-butyl N-[(4aS,7R,7aS)-7a-(5-amino-2-fluorophenyl)-7-methyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate
CID 57827463

Frequently Asked Questions

What is the IUPAC name of [(4aS,5R,8aS)-8a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [(4aS,5R,8aS)-8a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid (CID 67217277) is [(4aS,5R,8aS)-8a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(4aS,5R,8aS)-8a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(4aS,5R,8aS)-8a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid is CO[C@H]1COC[C@]2(c3cc(N)ccc3F)N=C(N(C(=O)O)C(C)(C)C)SC[C@H]12.
What is the InChIKey of [(4aS,5R,8aS)-8a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
The InChIKey is RUYVKGRSTBLQMN-FRIZHTMISA-N. The full InChI is InChI=1S/C19H26FN3O4S/c1-18(2,3)23(17(24)25)16-22-19(12-7-11(21)5-6-14(12)20)10-27-8-15(26-4)13(19)9-28-16/h5-7,13,15H,8-10,21H2,1-4H3,(H,24,25)/t13-,15+,19-/m1/s1.
What are the key properties of [(4aS,5R,8aS)-8a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid?
[(4aS,5R,8aS)-8a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid has a molecular weight of 411.50 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,5R,8aS)-8a-(5-amino-2-fluorophenyl)-5-methoxy-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 67217277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).