benzyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate

C22H35NO5Si — CID 11316154

IUPACbenzyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC1C=C[C@@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C22H35NO5Si/c1-7-26-20-14-13-19(24)18(16-28-29(5,6)22(2,3)4)23(20)21(25)27-15-17-11-9-8-10-12-17/h8-14,18-20,24H,7,15-16H2,1-6H3/t18-,19-,20?/m1/s1
InChIKeyQHGFQADVIRYRDK-LEAGNCFPSA-N
MW421.61 g/mol
LogP4.31
Rot. Bonds7

About benzyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 11316154) has the molecular formula C22H35NO5Si and a molecular weight of 421.61 g/mol. Its IUPAC name is benzyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID11316154
Molecular FormulaC22H35NO5Si
Molecular Weight421.61 g/mol
Exact Mass421.23
IUPAC Namebenzyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC1C=C[C@@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C22H35NO5Si/c1-7-26-20-14-13-19(24)18(16-28-29(5,6)22(2,3)4)23(20)21(25)27-15-17-11-9-8-10-12-17/h8-14,18-20,24H,7,15-16H2,1-6H3/t18-,19-,20?/m1/s1
InChIKeyQHGFQADVIRYRDK-LEAGNCFPSA-N
XLogP4.31
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

rac-benzyl (2R,3R)-3-hydroxy-2-methylpiperidine-1-carboxylate
CID 10514758
Benzyl 3-hydroxy-2-methylpiperidine-1-carboxylate
CID 59438484
Benzyl 3-(hydroxymethyl)morpholine-4-carboxylate
CID 108485244
benzyl N-[(4S,5S)-5-hydroxyhept-1-en-4-yl]-N-prop-2-enylcarbamate
CID 134834963
Benzyl (2S,3S)-3-hydroxy-2-(prop-2-en-1-yl)piperidine-1-carboxylate
CID 10612447
Benzyl (R)-(1-((tert-butyldimethylsilyl)oxy)-3-hydroxypropan-2-yl)carbamate
CID 15298956
1-Piperidinecarboxylic acid, 5-hydroxy-2-methyl-, phenylmethyl ester, (2R,5S)-
CID 86681864
Benzyl 5-(2-hydroxyethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 390240
tert-butyl-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-phenylmethoxybutan-2-yl]carbamic acid
CID 66625357
tert-butyl-[(3S)-4,4,4-trifluoro-1-hydroxy-3-phenylmethoxybutan-2-yl]carbamic acid
CID 66625358
tert-butyl-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamic acid
CID 66688736
benzyl N-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutan-2-yl]-N-(2,2-difluoroethyl)carbamate
CID 169182600

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate (CID 11316154) is benzyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate is CCOC1C=C[C@@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is QHGFQADVIRYRDK-LEAGNCFPSA-N. The full InChI is InChI=1S/C22H35NO5Si/c1-7-26-20-14-13-19(24)18(16-28-29(5,6)22(2,3)4)23(20)21(25)27-15-17-11-9-8-10-12-17/h8-14,18-20,24H,7,15-16H2,1-6H3/t18-,19-,20?/m1/s1.
What are the key properties of benzyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 421.61 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 11316154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).