tert-butyl N-[6,7-bis(phenylmethoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate

C28H33F3N2O6S — CID 123802975

IUPACtert-butyl N-[6,7-bis(phenylmethoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1=NC2C(OC(C(O)C(F)(F)F)C(OCc3ccccc3)C2OCc2ccccc2)S1
InChIInChI=1S/C28H33F3N2O6S/c1-27(2,3)39-26(35)33(4)25-32-19-20(36-15-17-11-7-5-8-12-17)21(37-16-18-13-9-6-10-14-18)22(38-24(19)40-25)23(34)28(29,30)31/h5-14,19-24,34H,15-16H2,1-4H3
InChIKeyABEPJHPOXSCZOF-UHFFFAOYSA-N
MW582.64 g/mol
LogP5.14
Rot. Bonds7

About tert-butyl N-[6,7-bis(phenylmethoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate

tert-butyl N-[6,7-bis(phenylmethoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate (PubChem CID 123802975) has the molecular formula C28H33F3N2O6S and a molecular weight of 582.64 g/mol. Its IUPAC name is tert-butyl N-[6,7-bis(phenylmethoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[6,7-bis(phenylmethoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
PubChem CID123802975
Molecular FormulaC28H33F3N2O6S
Molecular Weight582.64 g/mol
Exact Mass582.20
IUPAC Nametert-butyl N-[6,7-bis(phenylmethoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1=NC2C(OC(C(O)C(F)(F)F)C(OCc3ccccc3)C2OCc2ccccc2)S1
InChIInChI=1S/C28H33F3N2O6S/c1-27(2,3)39-26(35)33(4)25-32-19-20(36-15-17-11-7-5-8-12-17)21(37-16-18-13-9-6-10-14-18)22(38-24(19)40-25)23(34)28(29,30)31/h5-14,19-24,34H,15-16H2,1-4H3
InChIKeyABEPJHPOXSCZOF-UHFFFAOYSA-N
XLogP5.14
TPSA89.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.64
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[6,7-bis(phenylmethoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6,7-bis(phenylmethoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[6,7-bis(phenylmethoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate (CID 123802975) is tert-butyl N-[6,7-bis(phenylmethoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[6,7-bis(phenylmethoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[6,7-bis(phenylmethoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1=NC2C(OC(C(O)C(F)(F)F)C(OCc3ccccc3)C2OCc2ccccc2)S1.
What is the InChIKey of tert-butyl N-[6,7-bis(phenylmethoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate?
The InChIKey is ABEPJHPOXSCZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N2O6S/c1-27(2,3)39-26(35)33(4)25-32-19-20(36-15-17-11-7-5-8-12-17)21(37-16-18-13-9-6-10-14-18)22(38-24(19)40-25)23(34)28(29,30)31/h5-14,19-24,34H,15-16H2,1-4H3.
What are the key properties of tert-butyl N-[6,7-bis(phenylmethoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate?
tert-butyl N-[6,7-bis(phenylmethoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate has a molecular weight of 582.64 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6,7-bis(phenylmethoxy)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate is sourced from PubChem (CID 123802975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).