tert-butyl (2S,3R)-3-hydroxy-6-oxo-2-(trityloxymethyl)-2,3-dihydropyridine-1-carboxylate

C30H31NO5 — CID 71817075

IUPACtert-butyl (2S,3R)-3-hydroxy-6-oxo-2-(trityloxymethyl)-2,3-dihydropyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C=C[C@@H](O)[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H31NO5/c1-29(2,3)36-28(34)31-25(26(32)19-20-27(31)33)21-35-30(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-20,25-26,32H,21H2,1-3H3/t25-,26+/m0/s1
InChIKeyAKMYDTFTEQNWBZ-IZZNHLLZSA-N
MW485.58 g/mol
LogP5.06
Rot. Bonds6

About tert-butyl (2S,3R)-3-hydroxy-6-oxo-2-(trityloxymethyl)-2,3-dihydropyridine-1-carboxylate

tert-butyl (2S,3R)-3-hydroxy-6-oxo-2-(trityloxymethyl)-2,3-dihydropyridine-1-carboxylate (PubChem CID 71817075) has the molecular formula C30H31NO5 and a molecular weight of 485.58 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-hydroxy-6-oxo-2-(trityloxymethyl)-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-hydroxy-6-oxo-2-(trityloxymethyl)-2,3-dihydropyridine-1-carboxylate
PubChem CID71817075
Molecular FormulaC30H31NO5
Molecular Weight485.58 g/mol
Exact Mass485.22
IUPAC Nametert-butyl (2S,3R)-3-hydroxy-6-oxo-2-(trityloxymethyl)-2,3-dihydropyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C=C[C@@H](O)[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H31NO5/c1-29(2,3)36-28(34)31-25(26(32)19-20-27(31)33)21-35-30(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-20,25-26,32H,21H2,1-3H3/t25-,26+/m0/s1
InChIKeyAKMYDTFTEQNWBZ-IZZNHLLZSA-N
XLogP5.06
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-hydroxy-6-oxo-2-(trityloxymethyl)-2,3-dihydropyridine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-3-hydroxy-6-oxo-2-(trityloxymethyl)-2,3-dihydropyridine-1-carboxylate (CID 71817075) is tert-butyl (2S,3R)-3-hydroxy-6-oxo-2-(trityloxymethyl)-2,3-dihydropyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-3-hydroxy-6-oxo-2-(trityloxymethyl)-2,3-dihydropyridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-3-hydroxy-6-oxo-2-(trityloxymethyl)-2,3-dihydropyridine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C=C[C@@H](O)[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2S,3R)-3-hydroxy-6-oxo-2-(trityloxymethyl)-2,3-dihydropyridine-1-carboxylate?
The InChIKey is AKMYDTFTEQNWBZ-IZZNHLLZSA-N. The full InChI is InChI=1S/C30H31NO5/c1-29(2,3)36-28(34)31-25(26(32)19-20-27(31)33)21-35-30(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-20,25-26,32H,21H2,1-3H3/t25-,26+/m0/s1.
What are the key properties of tert-butyl (2S,3R)-3-hydroxy-6-oxo-2-(trityloxymethyl)-2,3-dihydropyridine-1-carboxylate?
tert-butyl (2S,3R)-3-hydroxy-6-oxo-2-(trityloxymethyl)-2,3-dihydropyridine-1-carboxylate has a molecular weight of 485.58 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-hydroxy-6-oxo-2-(trityloxymethyl)-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 71817075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).