tert-butyl (6S)-6-[[2,2-dimethylpropyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C20H39NO5Si — CID 141469066

IUPACtert-butyl (6S)-6-[[2,2-dimethylpropyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOCC1=C[C@@H](CO[Si](C)(C)CC(C)(C)C)N(C(=O)OC(C)(C)C)CC1O
InChIInChI=1S/C20H39NO5Si/c1-19(2,3)14-27(8,9)25-13-16-10-15(12-24-7)17(22)11-21(16)18(23)26-20(4,5)6/h10,16-17,22H,11-14H2,1-9H3/t16-,17?/m0/s1
InChIKeyRXPDRTGWWZLNJK-BHWOMJMDSA-N
MW401.62 g/mol
LogP3.81
Rot. Bonds6

About tert-butyl (6S)-6-[[2,2-dimethylpropyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl (6S)-6-[[2,2-dimethylpropyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 141469066) has the molecular formula C20H39NO5Si and a molecular weight of 401.62 g/mol. Its IUPAC name is tert-butyl (6S)-6-[[2,2-dimethylpropyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-6-[[2,2-dimethylpropyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID141469066
Molecular FormulaC20H39NO5Si
Molecular Weight401.62 g/mol
Exact Mass401.26
IUPAC Nametert-butyl (6S)-6-[[2,2-dimethylpropyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOCC1=C[C@@H](CO[Si](C)(C)CC(C)(C)C)N(C(=O)OC(C)(C)C)CC1O
InChIInChI=1S/C20H39NO5Si/c1-19(2,3)14-27(8,9)25-13-16-10-15(12-24-7)17(22)11-21(16)18(23)26-20(4,5)6/h10,16-17,22H,11-14H2,1-9H3/t16-,17?/m0/s1
InChIKeyRXPDRTGWWZLNJK-BHWOMJMDSA-N
XLogP3.81
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.62
LogP ≤ 53.81
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

6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid
CID 123400116
tert-butyl 3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 123206923
6-[[2,2-dimethylpropyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4,5-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 141382082
6-[[2,2-dimethylpropyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 141382088
5-cyclopropyl-6-[[2,2-dimethylpropyl(dimethyl)silyl]oxymethyl]-3-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 141382087
tert-butyl (2S,4R)-4-hydroxy-2-(trimethylsilyloxymethyl)pyrrolidine-1-carboxylate
CID 50916738
2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 67119719
tert-butyl (2S,3R)-3-hydroxy-2-methylazetidine-1-carboxylate
CID 99770590
tert-butyl (2S,3R)-2-formyl-3-hydroxyazetidine-1-carboxylate
CID 131162965
tert-butyl (6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 140795891
tert-butyl (2R,4S)-4-bromo-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 155904962
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[6-bromo-4-(methoxymethyl)-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate
CID 169121342

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-[[2,2-dimethylpropyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (6S)-6-[[2,2-dimethylpropyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 141469066) is tert-butyl (6S)-6-[[2,2-dimethylpropyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (6S)-6-[[2,2-dimethylpropyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (6S)-6-[[2,2-dimethylpropyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is COCC1=C[C@@H](CO[Si](C)(C)CC(C)(C)C)N(C(=O)OC(C)(C)C)CC1O.
What is the InChIKey of tert-butyl (6S)-6-[[2,2-dimethylpropyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is RXPDRTGWWZLNJK-BHWOMJMDSA-N. The full InChI is InChI=1S/C20H39NO5Si/c1-19(2,3)14-27(8,9)25-13-16-10-15(12-24-7)17(22)11-21(16)18(23)26-20(4,5)6/h10,16-17,22H,11-14H2,1-9H3/t16-,17?/m0/s1.
What are the key properties of tert-butyl (6S)-6-[[2,2-dimethylpropyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (6S)-6-[[2,2-dimethylpropyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 401.62 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-6-[[2,2-dimethylpropyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 141469066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).