tert-butyl (3aR,4S,5S,7S)-4-acetamido-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydrotriazolo[1,5-a]pyridine-7-carboxylate

C19H36N4O4Si — CID 14805109

IUPACtert-butyl (3aR,4S,5S,7S)-4-acetamido-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydrotriazolo[1,5-a]pyridine-7-carboxylate
SMILESCC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)OC(C)(C)C)N2N=NC[C@H]12
InChIInChI=1S/C19H36N4O4Si/c1-12(24)21-16-14-11-20-22-23(14)13(17(25)26-18(2,3)4)10-15(16)27-28(8,9)19(5,6)7/h13-16H,10-11H2,1-9H3,(H,21,24)/t13-,14+,15-,16-/m0/s1
InChIKeyGEHKHYZUTFIGCF-FZKCQIBNSA-N
MW412.61 g/mol
LogP3.05
Rot. Bonds4

About tert-butyl (3aR,4S,5S,7S)-4-acetamido-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydrotriazolo[1,5-a]pyridine-7-carboxylate

tert-butyl (3aR,4S,5S,7S)-4-acetamido-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydrotriazolo[1,5-a]pyridine-7-carboxylate (PubChem CID 14805109) has the molecular formula C19H36N4O4Si and a molecular weight of 412.61 g/mol. Its IUPAC name is tert-butyl (3aR,4S,5S,7S)-4-acetamido-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydrotriazolo[1,5-a]pyridine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4S,5S,7S)-4-acetamido-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydrotriazolo[1,5-a]pyridine-7-carboxylate
PubChem CID14805109
Molecular FormulaC19H36N4O4Si
Molecular Weight412.61 g/mol
Exact Mass412.25
IUPAC Nametert-butyl (3aR,4S,5S,7S)-4-acetamido-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydrotriazolo[1,5-a]pyridine-7-carboxylate
SMILESCC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)OC(C)(C)C)N2N=NC[C@H]12
InChIInChI=1S/C19H36N4O4Si/c1-12(24)21-16-14-11-20-22-23(14)13(17(25)26-18(2,3)4)10-15(16)27-28(8,9)19(5,6)7/h13-16H,10-11H2,1-9H3,(H,21,24)/t13-,14+,15-,16-/m0/s1
InChIKeyGEHKHYZUTFIGCF-FZKCQIBNSA-N
XLogP3.05
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.61
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4S,5S,7S)-4-acetamido-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydrotriazolo[1,5-a]pyridine-7-carboxylate?
The IUPAC name of tert-butyl (3aR,4S,5S,7S)-4-acetamido-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydrotriazolo[1,5-a]pyridine-7-carboxylate (CID 14805109) is tert-butyl (3aR,4S,5S,7S)-4-acetamido-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydrotriazolo[1,5-a]pyridine-7-carboxylate.
What is the SMILES notation for tert-butyl (3aR,4S,5S,7S)-4-acetamido-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydrotriazolo[1,5-a]pyridine-7-carboxylate?
The canonical SMILES for tert-butyl (3aR,4S,5S,7S)-4-acetamido-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydrotriazolo[1,5-a]pyridine-7-carboxylate is CC(=O)N[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)OC(C)(C)C)N2N=NC[C@H]12.
What is the InChIKey of tert-butyl (3aR,4S,5S,7S)-4-acetamido-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydrotriazolo[1,5-a]pyridine-7-carboxylate?
The InChIKey is GEHKHYZUTFIGCF-FZKCQIBNSA-N. The full InChI is InChI=1S/C19H36N4O4Si/c1-12(24)21-16-14-11-20-22-23(14)13(17(25)26-18(2,3)4)10-15(16)27-28(8,9)19(5,6)7/h13-16H,10-11H2,1-9H3,(H,21,24)/t13-,14+,15-,16-/m0/s1.
What are the key properties of tert-butyl (3aR,4S,5S,7S)-4-acetamido-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydrotriazolo[1,5-a]pyridine-7-carboxylate?
tert-butyl (3aR,4S,5S,7S)-4-acetamido-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydrotriazolo[1,5-a]pyridine-7-carboxylate has a molecular weight of 412.61 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4S,5S,7S)-4-acetamido-5-[tert-butyl(dimethyl)silyl]oxy-3,3a,4,5,6,7-hexahydrotriazolo[1,5-a]pyridine-7-carboxylate is sourced from PubChem (CID 14805109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).