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

C24H39F3N2O6S — CID 69280782

IUPACtert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@@H](OCCCC)[C@H](OCCCC)[C@@H](C(O)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C24H39F3N2O6S/c1-7-10-13-32-16-15-20(34-18(19(30)24(25,26)27)17(16)33-14-11-8-2)36-21(28-15)29(12-9-3)22(31)35-23(4,5)6/h9,15-20,30H,3,7-8,10-14H2,1-2,4-6H3/t15-,16-,17+,18+,19?,20-/m1/s1
InChIKeyVMCGRPAYWIRINV-WDGJFMAUSA-N
MW540.65 g/mol
LogP4.90
Rot. Bonds11

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

tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate (PubChem CID 69280782) has the molecular formula C24H39F3N2O6S and a molecular weight of 540.65 g/mol. Its IUPAC name is tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate
PubChem CID69280782
Molecular FormulaC24H39F3N2O6S
Molecular Weight540.65 g/mol
Exact Mass540.25
IUPAC Nametert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)C1=N[C@@H]2[C@@H](OCCCC)[C@H](OCCCC)[C@@H](C(O)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C24H39F3N2O6S/c1-7-10-13-32-16-15-20(34-18(19(30)24(25,26)27)17(16)33-14-11-8-2)36-21(28-15)29(12-9-3)22(31)35-23(4,5)6/h9,15-20,30H,3,7-8,10-14H2,1-2,4-6H3/t15-,16-,17+,18+,19?,20-/m1/s1
InChIKeyVMCGRPAYWIRINV-WDGJFMAUSA-N
XLogP4.90
TPSA89.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-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,5R,6S,7R,7aR)-6,7-dibutoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate (CID 69280782) is tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-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,5R,6S,7R,7aR)-6,7-dibutoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-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,5R,6S,7R,7aR)-6,7-dibutoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-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(O)C(F)(F)F)O[C@@H]2S1.
What is the InChIKey of tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate?
The InChIKey is VMCGRPAYWIRINV-WDGJFMAUSA-N. The full InChI is InChI=1S/C24H39F3N2O6S/c1-7-10-13-32-16-15-20(34-18(19(30)24(25,26)27)17(16)33-14-11-8-2)36-21(28-15)29(12-9-3)22(31)35-23(4,5)6/h9,15-20,30H,3,7-8,10-14H2,1-2,4-6H3/t15-,16-,17+,18+,19?,20-/m1/s1.
What are the key properties of tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate?
tert-butyl N-[(3aR,5R,6S,7R,7aR)-6,7-dibutoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate has a molecular weight of 540.65 g/mol, XLogP of 4.90, 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,5R,6S,7R,7aR)-6,7-dibutoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 69280782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).