1-O-benzyl 3-O-methyl (3R,6R)-6-[(1S)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]piperidine-1,3-dicarboxylate

C20H28F3NO5Si — CID 140866782

IUPAC1-O-benzyl 3-O-methyl (3R,6R)-6-[(1S)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]piperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@H]([C@H](O[Si](C)(C)C)C(F)(F)F)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H28F3NO5Si/c1-27-18(25)15-10-11-16(17(20(21,22)23)29-30(2,3)4)24(12-15)19(26)28-13-14-8-6-5-7-9-14/h5-9,15-17H,10-13H2,1-4H3/t15-,16-,17+/m1/s1
InChIKeyNJMIYWRRZNIHAA-ZACQAIPSSA-N
MW447.53 g/mol
LogP4.36
Rot. Bonds6

About 1-O-benzyl 3-O-methyl (3R,6R)-6-[(1S)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]piperidine-1,3-dicarboxylate

1-O-benzyl 3-O-methyl (3R,6R)-6-[(1S)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]piperidine-1,3-dicarboxylate (PubChem CID 140866782) has the molecular formula C20H28F3NO5Si and a molecular weight of 447.53 g/mol. Its IUPAC name is 1-O-benzyl 3-O-methyl (3R,6R)-6-[(1S)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-methyl (3R,6R)-6-[(1S)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]piperidine-1,3-dicarboxylate
PubChem CID140866782
Molecular FormulaC20H28F3NO5Si
Molecular Weight447.53 g/mol
Exact Mass447.17
IUPAC Name1-O-benzyl 3-O-methyl (3R,6R)-6-[(1S)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]piperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@H]([C@H](O[Si](C)(C)C)C(F)(F)F)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H28F3NO5Si/c1-27-18(25)15-10-11-16(17(20(21,22)23)29-30(2,3)4)24(12-15)19(26)28-13-14-8-6-5-7-9-14/h5-9,15-17H,10-13H2,1-4H3/t15-,16-,17+/m1/s1
InChIKeyNJMIYWRRZNIHAA-ZACQAIPSSA-N
XLogP4.36
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 54.36
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 (3R,6R)-6-[(1S)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-methyl (3R,6R)-6-[(1S)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]piperidine-1,3-dicarboxylate (CID 140866782) is 1-O-benzyl 3-O-methyl (3R,6R)-6-[(1S)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-methyl (3R,6R)-6-[(1S)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-methyl (3R,6R)-6-[(1S)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]piperidine-1,3-dicarboxylate is COC(=O)[C@@H]1CC[C@H]([C@H](O[Si](C)(C)C)C(F)(F)F)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 3-O-methyl (3R,6R)-6-[(1S)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]piperidine-1,3-dicarboxylate?
The InChIKey is NJMIYWRRZNIHAA-ZACQAIPSSA-N. The full InChI is InChI=1S/C20H28F3NO5Si/c1-27-18(25)15-10-11-16(17(20(21,22)23)29-30(2,3)4)24(12-15)19(26)28-13-14-8-6-5-7-9-14/h5-9,15-17H,10-13H2,1-4H3/t15-,16-,17+/m1/s1.
What are the key properties of 1-O-benzyl 3-O-methyl (3R,6R)-6-[(1S)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]piperidine-1,3-dicarboxylate?
1-O-benzyl 3-O-methyl (3R,6R)-6-[(1S)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]piperidine-1,3-dicarboxylate has a molecular weight of 447.53 g/mol, XLogP of 4.36, 6 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 (3R,6R)-6-[(1S)-2,2,2-trifluoro-1-trimethylsilyloxyethyl]piperidine-1,3-dicarboxylate is sourced from PubChem (CID 140866782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).