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

C24H40N2O6S — CID 69280795

IUPACtert-butyl N-[(3aR,5S,6S,7R,7aR)-5-acetyl-6,7-dibutoxy-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(C)=O)O[C@@H]2S1
InChIInChI=1S/C24H40N2O6S/c1-8-11-14-29-19-17-21(31-18(16(4)27)20(19)30-15-12-9-2)33-22(25-17)26(13-10-3)23(28)32-24(5,6)7/h10,17-21H,3,8-9,11-15H2,1-2,4-7H3/t17-,18-,19-,20-,21-/m1/s1
InChIKeyUZLJQUKYRJGVLN-PFAUGDHASA-N
MW484.66 g/mol
LogP4.57
Rot. Bonds11

About tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-acetyl-6,7-dibutoxy-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)-5-acetyl-6,7-dibutoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate (PubChem CID 69280795) has the molecular formula C24H40N2O6S and a molecular weight of 484.66 g/mol. Its IUPAC name is tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-acetyl-6,7-dibutoxy-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,5S,6S,7R,7aR)-5-acetyl-6,7-dibutoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate
PubChem CID69280795
Molecular FormulaC24H40N2O6S
Molecular Weight484.66 g/mol
Exact Mass484.26
IUPAC Nametert-butyl N-[(3aR,5S,6S,7R,7aR)-5-acetyl-6,7-dibutoxy-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(C)=O)O[C@@H]2S1
InChIInChI=1S/C24H40N2O6S/c1-8-11-14-29-19-17-21(31-18(16(4)27)20(19)30-15-12-9-2)33-22(25-17)26(13-10-3)23(28)32-24(5,6)7/h10,17-21H,3,8-9,11-15H2,1-2,4-7H3/t17-,18-,19-,20-,21-/m1/s1
InChIKeyUZLJQUKYRJGVLN-PFAUGDHASA-N
XLogP4.57
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.66
LogP ≤ 54.57
H-Bond Donors ≤ 50
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,5S,6S,7R,7aR)-5-acetyl-6,7-dibutoxy-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,5S,6S,7R,7aR)-5-acetyl-6,7-dibutoxy-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)-5-acetyl-6,7-dibutoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate (CID 69280795) is tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-acetyl-6,7-dibutoxy-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)-5-acetyl-6,7-dibutoxy-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)-5-acetyl-6,7-dibutoxy-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)O[C@@H]2S1.
What is the InChIKey of tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-acetyl-6,7-dibutoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate?
The InChIKey is UZLJQUKYRJGVLN-PFAUGDHASA-N. The full InChI is InChI=1S/C24H40N2O6S/c1-8-11-14-29-19-17-21(31-18(16(4)27)20(19)30-15-12-9-2)33-22(25-17)26(13-10-3)23(28)32-24(5,6)7/h10,17-21H,3,8-9,11-15H2,1-2,4-7H3/t17-,18-,19-,20-,21-/m1/s1.
What are the key properties of tert-butyl N-[(3aR,5S,6S,7R,7aR)-5-acetyl-6,7-dibutoxy-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)-5-acetyl-6,7-dibutoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate has a molecular weight of 484.66 g/mol, XLogP of 4.57, 11 rotatable bonds, 0 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)-5-acetyl-6,7-dibutoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 69280795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).