ethyl (2S,3R,4S,6S)-1-benzyl-3,4-dihydroxy-6-(trifluoromethyl)piperidine-2-carboxylate

C16H20F3NO4 — CID 101459797

IUPACethyl (2S,3R,4S,6S)-1-benzyl-3,4-dihydroxy-6-(trifluoromethyl)piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](O)[C@@H](O)C[C@@H](C(F)(F)F)N1Cc1ccccc1
InChIInChI=1S/C16H20F3NO4/c1-2-24-15(23)13-14(22)11(21)8-12(16(17,18)19)20(13)9-10-6-4-3-5-7-10/h3-7,11-14,21-22H,2,8-9H2,1H3/t11-,12-,13-,14-/m0/s1
InChIKeyXLTBDJGQPRBXRM-XUXIUFHCSA-N
MW347.33 g/mol
LogP1.48
Rot. Bonds4

About ethyl (2S,3R,4S,6S)-1-benzyl-3,4-dihydroxy-6-(trifluoromethyl)piperidine-2-carboxylate

ethyl (2S,3R,4S,6S)-1-benzyl-3,4-dihydroxy-6-(trifluoromethyl)piperidine-2-carboxylate (PubChem CID 101459797) has the molecular formula C16H20F3NO4 and a molecular weight of 347.33 g/mol. Its IUPAC name is ethyl (2S,3R,4S,6S)-1-benzyl-3,4-dihydroxy-6-(trifluoromethyl)piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R,4S,6S)-1-benzyl-3,4-dihydroxy-6-(trifluoromethyl)piperidine-2-carboxylate
PubChem CID101459797
Molecular FormulaC16H20F3NO4
Molecular Weight347.33 g/mol
Exact Mass347.13
IUPAC Nameethyl (2S,3R,4S,6S)-1-benzyl-3,4-dihydroxy-6-(trifluoromethyl)piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](O)[C@@H](O)C[C@@H](C(F)(F)F)N1Cc1ccccc1
InChIInChI=1S/C16H20F3NO4/c1-2-24-15(23)13-14(22)11(21)8-12(16(17,18)19)20(13)9-10-6-4-3-5-7-10/h3-7,11-14,21-22H,2,8-9H2,1H3/t11-,12-,13-,14-/m0/s1
InChIKeyXLTBDJGQPRBXRM-XUXIUFHCSA-N
XLogP1.48
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,4S,6S)-1-benzyl-3,4-dihydroxy-6-(trifluoromethyl)piperidine-2-carboxylate?
The IUPAC name of ethyl (2S,3R,4S,6S)-1-benzyl-3,4-dihydroxy-6-(trifluoromethyl)piperidine-2-carboxylate (CID 101459797) is ethyl (2S,3R,4S,6S)-1-benzyl-3,4-dihydroxy-6-(trifluoromethyl)piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R,4S,6S)-1-benzyl-3,4-dihydroxy-6-(trifluoromethyl)piperidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R,4S,6S)-1-benzyl-3,4-dihydroxy-6-(trifluoromethyl)piperidine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](O)[C@@H](O)C[C@@H](C(F)(F)F)N1Cc1ccccc1.
What is the InChIKey of ethyl (2S,3R,4S,6S)-1-benzyl-3,4-dihydroxy-6-(trifluoromethyl)piperidine-2-carboxylate?
The InChIKey is XLTBDJGQPRBXRM-XUXIUFHCSA-N. The full InChI is InChI=1S/C16H20F3NO4/c1-2-24-15(23)13-14(22)11(21)8-12(16(17,18)19)20(13)9-10-6-4-3-5-7-10/h3-7,11-14,21-22H,2,8-9H2,1H3/t11-,12-,13-,14-/m0/s1.
What are the key properties of ethyl (2S,3R,4S,6S)-1-benzyl-3,4-dihydroxy-6-(trifluoromethyl)piperidine-2-carboxylate?
ethyl (2S,3R,4S,6S)-1-benzyl-3,4-dihydroxy-6-(trifluoromethyl)piperidine-2-carboxylate has a molecular weight of 347.33 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,4S,6S)-1-benzyl-3,4-dihydroxy-6-(trifluoromethyl)piperidine-2-carboxylate is sourced from PubChem (CID 101459797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).