1-O-benzyl 6-O-methyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyridine-1,6-dicarboxylate

C32H37NO5Si — CID 11519560

IUPAC1-O-benzyl 6-O-methyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyridine-1,6-dicarboxylate
SMILESCOC(=O)C1=CCC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C32H37NO5Si/c1-32(2,3)39(27-18-10-6-11-19-27,28-20-12-7-13-21-28)38-24-26-17-14-22-29(30(34)36-4)33(26)31(35)37-23-25-15-8-5-9-16-25/h5-13,15-16,18-22,26H,14,17,23-24H2,1-4H3/t26-/m0/s1
InChIKeyYMBNOUNGAUDSQR-SANMLTNESA-N
MW543.74 g/mol
LogP5.42
Rot. Bonds8

About 1-O-benzyl 6-O-methyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyridine-1,6-dicarboxylate

1-O-benzyl 6-O-methyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyridine-1,6-dicarboxylate (PubChem CID 11519560) has the molecular formula C32H37NO5Si and a molecular weight of 543.74 g/mol. Its IUPAC name is 1-O-benzyl 6-O-methyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyridine-1,6-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 6-O-methyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyridine-1,6-dicarboxylate
PubChem CID11519560
Molecular FormulaC32H37NO5Si
Molecular Weight543.74 g/mol
Exact Mass543.24
IUPAC Name1-O-benzyl 6-O-methyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyridine-1,6-dicarboxylate
SMILESCOC(=O)C1=CCC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C32H37NO5Si/c1-32(2,3)39(27-18-10-6-11-19-27,28-20-12-7-13-21-28)38-24-26-17-14-22-29(30(34)36-4)33(26)31(35)37-23-25-15-8-5-9-16-25/h5-13,15-16,18-22,26H,14,17,23-24H2,1-4H3/t26-/m0/s1
InChIKeyYMBNOUNGAUDSQR-SANMLTNESA-N
XLogP5.42
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.74
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 3-O-methyl (3S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylpiperidine-1,3-dicarboxylate
CID 140831183
benzyl (1S,4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59396023
benzyl (3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-1-carboxylate
CID 101229168
benzyl (2R,3S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenyl-2-(hydroxymethyl)piperidine-1-carboxylate
CID 11671123
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxopyrrolidine-1-carboxylic acid
CID 22169739
tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxopyrrolidine-1-carboxylate
CID 11762195
tert-butyl (2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxypyrrolidine-1-carboxylate
CID 10719141
benzyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10719847
benzyl N-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl]carbamate
CID 68527039
tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]piperidine-1-carboxylate
CID 175712806
[1-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-yl]methyl-methylcarbamic acid
CID 174147104
(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxypyrrolidine-1-carboxylic acid
CID 175419157

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 6-O-methyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyridine-1,6-dicarboxylate?
The IUPAC name of 1-O-benzyl 6-O-methyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyridine-1,6-dicarboxylate (CID 11519560) is 1-O-benzyl 6-O-methyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyridine-1,6-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 6-O-methyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyridine-1,6-dicarboxylate?
The canonical SMILES for 1-O-benzyl 6-O-methyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyridine-1,6-dicarboxylate is COC(=O)C1=CCC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 6-O-methyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyridine-1,6-dicarboxylate?
The InChIKey is YMBNOUNGAUDSQR-SANMLTNESA-N. The full InChI is InChI=1S/C32H37NO5Si/c1-32(2,3)39(27-18-10-6-11-19-27,28-20-12-7-13-21-28)38-24-26-17-14-22-29(30(34)36-4)33(26)31(35)37-23-25-15-8-5-9-16-25/h5-13,15-16,18-22,26H,14,17,23-24H2,1-4H3/t26-/m0/s1.
What are the key properties of 1-O-benzyl 6-O-methyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyridine-1,6-dicarboxylate?
1-O-benzyl 6-O-methyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyridine-1,6-dicarboxylate has a molecular weight of 543.74 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 6-O-methyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydro-2H-pyridine-1,6-dicarboxylate is sourced from PubChem (CID 11519560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).