benzyl (2S,3S)-3-phenylmethoxy-2-(trityloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C40H37NO4 — CID 53355766

IUPACbenzyl (2S,3S)-3-phenylmethoxy-2-(trityloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC=C[C@H](OCc2ccccc2)[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H37NO4/c42-39(44-30-33-19-8-2-9-20-33)41-28-16-27-38(43-29-32-17-6-1-7-18-32)37(41)31-45-40(34-21-10-3-11-22-34,35-23-12-4-13-24-35)36-25-14-5-15-26-36/h1-27,37-38H,28-31H2/t37-,38-/m0/s1
InChIKeyVKTHOAIMKKVXCA-UWXQCODUSA-N
MW595.74 g/mol
LogP8.16
Rot. Bonds11

About benzyl (2S,3S)-3-phenylmethoxy-2-(trityloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl (2S,3S)-3-phenylmethoxy-2-(trityloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 53355766) has the molecular formula C40H37NO4 and a molecular weight of 595.74 g/mol. Its IUPAC name is benzyl (2S,3S)-3-phenylmethoxy-2-(trityloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S)-3-phenylmethoxy-2-(trityloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID53355766
Molecular FormulaC40H37NO4
Molecular Weight595.74 g/mol
Exact Mass595.27
IUPAC Namebenzyl (2S,3S)-3-phenylmethoxy-2-(trityloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC=C[C@H](OCc2ccccc2)[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H37NO4/c42-39(44-30-33-19-8-2-9-20-33)41-28-16-27-38(43-29-32-17-6-1-7-18-32)37(41)31-45-40(34-21-10-3-11-22-34,35-23-12-4-13-24-35)36-25-14-5-15-26-36/h1-27,37-38H,28-31H2/t37-,38-/m0/s1
InChIKeyVKTHOAIMKKVXCA-UWXQCODUSA-N
XLogP8.16
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,3S)-2-phenyl-3-phenylmethoxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 42599926
benzyl 2H-azete-1-carboxylate
CID 140983848
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455
1-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine
CID 75583196
3,4,5-tris(phenylmethoxy)-6-(trityloxymethyl)oxan-2-ol
CID 76503472
benzyl 2-(2-hydroxyethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130152760
benzyl (2R,3R,4R,5S,6R)-5,6-dihydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)azepane-1-carboxylate
CID 11721325
benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 54234603
2,3,4-tris(phenylmethoxy)-5-(trityloxymethyl)oxolane
CID 14779420
[2-hydroxy-4,5-bis(phenylmethoxy)-6-(trityloxymethyl)oxan-3-yl] acetate
CID 171122090
(2S,3S)-1-benzyl-2-(chloromethyl)-3-phenylmethoxy-3,6-dihydro-2H-pyridine
CID 45101703
benzyl (2S,3R,4R,5R)-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
CID 53355865

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-3-phenylmethoxy-2-(trityloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl (2S,3S)-3-phenylmethoxy-2-(trityloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 53355766) is benzyl (2S,3S)-3-phenylmethoxy-2-(trityloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3S)-3-phenylmethoxy-2-(trityloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl (2S,3S)-3-phenylmethoxy-2-(trityloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is O=C(OCc1ccccc1)N1CC=C[C@H](OCc2ccccc2)[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (2S,3S)-3-phenylmethoxy-2-(trityloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is VKTHOAIMKKVXCA-UWXQCODUSA-N. The full InChI is InChI=1S/C40H37NO4/c42-39(44-30-33-19-8-2-9-20-33)41-28-16-27-38(43-29-32-17-6-1-7-18-32)37(41)31-45-40(34-21-10-3-11-22-34,35-23-12-4-13-24-35)36-25-14-5-15-26-36/h1-27,37-38H,28-31H2/t37-,38-/m0/s1.
What are the key properties of benzyl (2S,3S)-3-phenylmethoxy-2-(trityloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl (2S,3S)-3-phenylmethoxy-2-(trityloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 595.74 g/mol, XLogP of 8.16, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-3-phenylmethoxy-2-(trityloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 53355766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).