tert-butyl (2R)-6-oxo-2-(trityloxymethyl)-2,5-dihydropyridine-1-carboxylate

C30H31NO4 — CID 71817403

IUPACtert-butyl (2R)-6-oxo-2-(trityloxymethyl)-2,5-dihydropyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CC=C[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H31NO4/c1-29(2,3)35-28(33)31-26(20-13-21-27(31)32)22-34-30(23-14-7-4-8-15-23,24-16-9-5-10-17-24)25-18-11-6-12-19-25/h4-20,26H,21-22H2,1-3H3/t26-/m1/s1
InChIKeyWMAVTFMJMYATSX-AREMUKBSSA-N
MW469.58 g/mol
LogP6.09
Rot. Bonds6

About tert-butyl (2R)-6-oxo-2-(trityloxymethyl)-2,5-dihydropyridine-1-carboxylate

tert-butyl (2R)-6-oxo-2-(trityloxymethyl)-2,5-dihydropyridine-1-carboxylate (PubChem CID 71817403) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is tert-butyl (2R)-6-oxo-2-(trityloxymethyl)-2,5-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-6-oxo-2-(trityloxymethyl)-2,5-dihydropyridine-1-carboxylate
PubChem CID71817403
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Nametert-butyl (2R)-6-oxo-2-(trityloxymethyl)-2,5-dihydropyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CC=C[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H31NO4/c1-29(2,3)35-28(33)31-26(20-13-21-27(31)32)22-34-30(23-14-7-4-8-15-23,24-16-9-5-10-17-24)25-18-11-6-12-19-25/h4-20,26H,21-22H2,1-3H3/t26-/m1/s1
InChIKeyWMAVTFMJMYATSX-AREMUKBSSA-N
XLogP6.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 56.09
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 (2R,3S)-6-oxo-2,3-diphenylmorpholine-4-carboxylate
CID 981230
Benzyl (2S,3R)-(+)-6-oxo-2,3-diphenyl-4-morpholinecarboxylate
CID 981233
(2R,3S)-(-)-N-Z-6-oxo-2,3-diphenylmorpholine
CID 981238
Benzyl 6-oxo-2,3-diphenyl-4-morpholinecarboxylate
CID 3902786
tert-Butyl 6-oxo-2,3-diphenyl-4-morpholinecarboxylate
CID 4533742
1,1-Dimethylethyl (2S,3R)-6-oxo-2,3-diphenyl-4-morpholinecarboxylate
CID 981225
tert-butyl (3R,5S)-3-fluoro-2-oxo-5-(trityloxymethyl)pyrrolidine-1-carboxylate
CID 11005272
(4R,5S)-3-[(E,2R)-2-fluoro-5-phenylmethoxypent-3-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11079493
(4R,5S)-3-[(E,2S)-2-fluoro-5-phenylmethoxypent-3-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 134905357
(5S)-1-[(E)-but-2-enoyl]-5-(trityloxymethyl)pyrrolidin-2-one
CID 9979851
(4S)-5,5-diphenyl-3-propanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10871449
(4S)-3-[(2R)-2-methyl-3-phenylpropanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10906067

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-6-oxo-2-(trityloxymethyl)-2,5-dihydropyridine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-6-oxo-2-(trityloxymethyl)-2,5-dihydropyridine-1-carboxylate (CID 71817403) is tert-butyl (2R)-6-oxo-2-(trityloxymethyl)-2,5-dihydropyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-6-oxo-2-(trityloxymethyl)-2,5-dihydropyridine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-6-oxo-2-(trityloxymethyl)-2,5-dihydropyridine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)CC=C[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2R)-6-oxo-2-(trityloxymethyl)-2,5-dihydropyridine-1-carboxylate?
The InChIKey is WMAVTFMJMYATSX-AREMUKBSSA-N. The full InChI is InChI=1S/C30H31NO4/c1-29(2,3)35-28(33)31-26(20-13-21-27(31)32)22-34-30(23-14-7-4-8-15-23,24-16-9-5-10-17-24)25-18-11-6-12-19-25/h4-20,26H,21-22H2,1-3H3/t26-/m1/s1.
What are the key properties of tert-butyl (2R)-6-oxo-2-(trityloxymethyl)-2,5-dihydropyridine-1-carboxylate?
tert-butyl (2R)-6-oxo-2-(trityloxymethyl)-2,5-dihydropyridine-1-carboxylate has a molecular weight of 469.58 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-6-oxo-2-(trityloxymethyl)-2,5-dihydropyridine-1-carboxylate is sourced from PubChem (CID 71817403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).