1-O-benzyl 3-O-methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-(difluoromethyl)piperidine-1,3-dicarboxylate

C32H37F2NO5Si — CID 172828069

IUPAC1-O-benzyl 3-O-methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-(difluoromethyl)piperidine-1,3-dicarboxylate
SMILESCOC(=O)C1(C(F)F)CC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C32H37F2NO5Si/c1-31(2,3)41(26-16-10-6-11-17-26,27-18-12-7-13-19-27)40-25-20-32(28(33)34,29(36)38-4)23-35(21-25)30(37)39-22-24-14-8-5-9-15-24/h5-19,25,28H,20-23H2,1-4H3
InChIKeyVDJJLJWJJANQSQ-UHFFFAOYSA-N
MW581.73 g/mol
LogP5.40
Rot. Bonds8

About 1-O-benzyl 3-O-methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-(difluoromethyl)piperidine-1,3-dicarboxylate

1-O-benzyl 3-O-methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-(difluoromethyl)piperidine-1,3-dicarboxylate (PubChem CID 172828069) has the molecular formula C32H37F2NO5Si and a molecular weight of 581.73 g/mol. Its IUPAC name is 1-O-benzyl 3-O-methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-(difluoromethyl)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-(difluoromethyl)piperidine-1,3-dicarboxylate
PubChem CID172828069
Molecular FormulaC32H37F2NO5Si
Molecular Weight581.73 g/mol
Exact Mass581.24
IUPAC Name1-O-benzyl 3-O-methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-(difluoromethyl)piperidine-1,3-dicarboxylate
SMILESCOC(=O)C1(C(F)F)CC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C32H37F2NO5Si/c1-31(2,3)41(26-16-10-6-11-17-26,27-18-12-7-13-19-27)40-25-20-32(28(33)34,29(36)38-4)23-35(21-25)30(37)39-22-24-14-8-5-9-15-24/h5-19,25,28H,20-23H2,1-4H3
InChIKeyVDJJLJWJJANQSQ-UHFFFAOYSA-N
XLogP5.40
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.73
LogP ≤ 55.40
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-benzyl 3-O-methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-(difluoromethyl)piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-(difluoromethyl)piperidine-1,3-dicarboxylate (CID 172828069) is 1-O-benzyl 3-O-methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-(difluoromethyl)piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-(difluoromethyl)piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-(difluoromethyl)piperidine-1,3-dicarboxylate is COC(=O)C1(C(F)F)CC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 3-O-methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-(difluoromethyl)piperidine-1,3-dicarboxylate?
The InChIKey is VDJJLJWJJANQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2NO5Si/c1-31(2,3)41(26-16-10-6-11-17-26,27-18-12-7-13-19-27)40-25-20-32(28(33)34,29(36)38-4)23-35(21-25)30(37)39-22-24-14-8-5-9-15-24/h5-19,25,28H,20-23H2,1-4H3.
What are the key properties of 1-O-benzyl 3-O-methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-(difluoromethyl)piperidine-1,3-dicarboxylate?
1-O-benzyl 3-O-methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-(difluoromethyl)piperidine-1,3-dicarboxylate has a molecular weight of 581.73 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-(difluoromethyl)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 172828069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).