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

C19H25FN2O4S — CID 70259116

IUPACtert-butyl N-[(7R)-8a-(2-fluorophenyl)-7-(hydroxymethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=NC2(c3ccccc3F)C[C@H](CO)OCC2CS1
InChIInChI=1S/C19H25FN2O4S/c1-18(2,3)26-17(24)21-16-22-19(14-6-4-5-7-15(14)20)8-13(9-23)25-10-12(19)11-27-16/h4-7,12-13,23H,8-11H2,1-3H3,(H,21,22,24)/t12?,13-,19?/m1/s1
InChIKeyWYRLMAGPNNSOHC-FWHMADFJSA-N
MW396.48 g/mol
LogP3.05
Rot. Bonds2

About 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

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 (PubChem CID 70259116) has the molecular formula C19H25FN2O4S and a molecular weight of 396.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl N-[(7R)-8a-(2-fluorophenyl)-7-(hydroxymethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
PubChem CID70259116
Molecular FormulaC19H25FN2O4S
Molecular Weight396.48 g/mol
Exact Mass396.15
IUPAC Nametert-butyl N-[(7R)-8a-(2-fluorophenyl)-7-(hydroxymethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=NC2(c3ccccc3F)C[C@H](CO)OCC2CS1
InChIInChI=1S/C19H25FN2O4S/c1-18(2,3)26-17(24)21-16-22-19(14-6-4-5-7-15(14)20)8-13(9-23)25-10-12(19)11-27-16/h4-7,12-13,23H,8-11H2,1-3H3,(H,21,22,24)/t12?,13-,19?/m1/s1
InChIKeyWYRLMAGPNNSOHC-FWHMADFJSA-N
XLogP3.05
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NC1=NC2(c3ccccc3F)C[C@H](CO)OCC2CS1.
What is the InChIKey of 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?
The InChIKey is WYRLMAGPNNSOHC-FWHMADFJSA-N. The full InChI is InChI=1S/C19H25FN2O4S/c1-18(2,3)26-17(24)21-16-22-19(14-6-4-5-7-15(14)20)8-13(9-23)25-10-12(19)11-27-16/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-[(7R)-8a-(2-fluorophenyl)-7-(hydroxymethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate?
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 has a molecular weight of 396.48 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70259116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).