tert-butyl N-[(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate

C25H41F3N2O6S — CID 69280780

About tert-butyl N-[(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate

tert-butyl N-[(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate (PubChem CID 69280780) has the molecular formula C25H41F3N2O6S and a molecular weight of 554.67 g/mol. Its IUPAC name is tert-butyl N-[(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate
• PubChem CID: 69280780
• Molecular Formula: C25H41F3N2O6S
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.26
• IUPAC Name: tert-butyl N-[(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate
• SMILES: C=CCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@@H](OCCCC)[C@H](OCCCC)[C@@H](C(C)(O)C(F)(F)F)O[C@@H]2S1
• InChI: InChI=1S/C25H41F3N2O6S/c1-8-11-14-33-17-16-20(37-21(29-16)30(13-10-3)22(31)36-23(4,5)6)35-19(18(17)34-15-12-9-2)24(7,32)25(26,27)28/h10,16-20,32H,3,8-9,11-15H2,1-2,4-7H3/t16-,17-,18+,19+,20-,24?/m1/s1
• InChIKey: MTYLIIRLDGHGQQ-BYHALZOCSA-N
• XLogP: 5.29
• TPSA: 89.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate?

The IUPAC name of tert-butyl N-[(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate (CID 69280780) is tert-butyl N-[(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate.

What is the SMILES notation for tert-butyl N-[(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate?

The canonical SMILES for tert-butyl N-[(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@@H](OCCCC)[C@H](OCCCC)[C@@H](C(C)(O)C(F)(F)F)O[C@@H]2S1.

What is the InChIKey of tert-butyl N-[(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate?

The InChIKey is MTYLIIRLDGHGQQ-BYHALZOCSA-N. The full InChI is InChI=1S/C25H41F3N2O6S/c1-8-11-14-33-17-16-20(37-21(29-16)30(13-10-3)22(31)36-23(4,5)6)35-19(18(17)34-15-12-9-2)24(7,32)25(26,27)28/h10,16-20,32H,3,8-9,11-15H2,1-2,4-7H3/t16-,17-,18+,19+,20-,24?/m1/s1.

What are the key properties of tert-butyl N-[(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate?

tert-butyl N-[(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate has a molecular weight of 554.67 g/mol, XLogP of 5.29, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3aR,5S,6S,7R,7aR)-6,7-dibutoxy-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 69280780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).