1-O-tert-butyl 5-O-methyl (6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-propyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

C21H39NO5Si — CID 100967060

IUPAC1-O-tert-butyl 5-O-methyl (6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-propyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCCC[C@@H]1C(C(=O)OC)=C(O[Si](C)(C)C(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H39NO5Si/c1-11-12-15-17(18(23)25-8)16(27-28(9,10)21(5,6)7)13-14-22(15)19(24)26-20(2,3)4/h15H,11-14H2,1-10H3/t15-/m1/s1
InChIKeyNGONHTBMTRWQKM-OAHLLOKOSA-N
MW413.63 g/mol
LogP5.24
Rot. Bonds5

About 1-O-tert-butyl 5-O-methyl (6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-propyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

1-O-tert-butyl 5-O-methyl (6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-propyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 100967060) has the molecular formula C21H39NO5Si and a molecular weight of 413.63 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl (6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-propyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl (6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-propyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID100967060
Molecular FormulaC21H39NO5Si
Molecular Weight413.63 g/mol
Exact Mass413.26
IUPAC Name1-O-tert-butyl 5-O-methyl (6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-propyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCCC[C@@H]1C(C(=O)OC)=C(O[Si](C)(C)C(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H39NO5Si/c1-11-12-15-17(18(23)25-8)16(27-28(9,10)21(5,6)7)13-14-22(15)19(24)26-20(2,3)4/h15H,11-14H2,1-10H3/t15-/m1/s1
InChIKeyNGONHTBMTRWQKM-OAHLLOKOSA-N
XLogP5.24
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.63
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl (6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-propyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl (6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-propyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 100967060) is 1-O-tert-butyl 5-O-methyl (6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-propyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl (6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-propyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl (6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-propyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is CCC[C@@H]1C(C(=O)OC)=C(O[Si](C)(C)C(C)(C)C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl (6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-propyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is NGONHTBMTRWQKM-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H39NO5Si/c1-11-12-15-17(18(23)25-8)16(27-28(9,10)21(5,6)7)13-14-22(15)19(24)26-20(2,3)4/h15H,11-14H2,1-10H3/t15-/m1/s1.
What are the key properties of 1-O-tert-butyl 5-O-methyl (6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-propyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-tert-butyl 5-O-methyl (6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-propyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 413.63 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-methyl (6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-propyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 100967060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).