tert-butyl N-[7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate

C13H22N2O5S — CID 123651621

IUPACtert-butyl N-[7-hydroxy-5-(hydroxymethyl)-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(O)CC(CO)OC2S1
InChIInChI=1S/C13H22N2O5S/c1-13(2,3)20-12(18)15(4)11-14-9-8(17)5-7(6-16)19-10(9)21-11/h7-10,16-17H,5-6H2,1-4H3
InChIKeySDWKZZHVQIVEOK-UHFFFAOYSA-N
MW318.40 g/mol
LogP0.79
Rot. Bonds1

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

tert-butyl N-[7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate (PubChem CID 123651621) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is tert-butyl N-[7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
PubChem CID123651621
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Nametert-butyl N-[7-hydroxy-5-(hydroxymethyl)-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(O)CC(CO)OC2S1
InChIInChI=1S/C13H22N2O5S/c1-13(2,3)20-12(18)15(4)11-14-9-8(17)5-7(6-16)19-10(9)21-11/h7-10,16-17H,5-6H2,1-4H3
InChIKeySDWKZZHVQIVEOK-UHFFFAOYSA-N
XLogP0.79
TPSA91.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(3aR,5R,6S,7R,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123531982
tert-butyl N-[(3aR,5R,6R,7R,7aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-6-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123358936
tert-butyl N-[(1R,2R,6R,8S,9S)-8-(chloromethyl)-11-oxo-7,10,12-trioxa-5-thia-3-azatricyclo[7.3.0.02,6]dodec-3-en-4-yl]-N-methylcarbamate
CID 90269312
tert-butyl N-[(3aR,5R,6R,7S,7aR)-5-ethyl-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate;tert-butyl N-[(3aR,5S,6S,7S,7aR)-5-(hydroxymethyl)-6-methyl-7-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 159389064
tert-butyl N-[(3aR,5S,6R,7S,7aR)-5-acetyl-7-fluoro-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123961783
tert-butyl N-[(3aR,5S,6S,7R,7aR)-7-fluoro-5-formyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123381935
tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-(2-hydroxypropan-2-yl)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 69280762
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
3-[(3aR,5R,7S,7aR)-2-(dimethylamino)-7-hydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]-N-methylpropanamide
CID 144656578
3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]propanoic acid
CID 90269323
tert-butyl N-[(3aR,5R,6R,7S,7aR)-7-fluoro-5-(2-phenoxycarbothioyloxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123454586
ethyl (E)-3-[(3aR,5R,6R,7R,7aR)-6,7-bis[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]prop-2-enoate
CID 69280785

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate (CID 123651621) is tert-butyl N-[7-hydroxy-5-(hydroxymethyl)-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-[7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[7-hydroxy-5-(hydroxymethyl)-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(O)CC(CO)OC2S1.
What is the InChIKey of tert-butyl N-[7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate?
The InChIKey is SDWKZZHVQIVEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-13(2,3)20-12(18)15(4)11-14-9-8(17)5-7(6-16)19-10(9)21-11/h7-10,16-17H,5-6H2,1-4H3.
What are the key properties of tert-butyl N-[7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate?
tert-butyl N-[7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate has a molecular weight of 318.40 g/mol, XLogP of 0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate is sourced from PubChem (CID 123651621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).