(3S,5S)-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid

C8H10F3NO4 — CID 123296371

IUPAC(3S,5S)-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid
SMILESO=C(O)[C@H]1C[C@H](C(F)(F)F)CN(C(=O)O)C1
InChIInChI=1S/C8H10F3NO4/c9-8(10,11)5-1-4(6(13)14)2-12(3-5)7(15)16/h4-5H,1-3H2,(H,13,14)(H,15,16)/t4-,5-/m0/s1
InChIKeyGUAPQMBBLNHUNG-WHFBIAKZSA-N
MW241.16 g/mol
LogP1.25
Rot. Bonds1

About (3S,5S)-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid

(3S,5S)-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid (PubChem CID 123296371) has the molecular formula C8H10F3NO4 and a molecular weight of 241.16 g/mol. Its IUPAC name is (3S,5S)-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name(3S,5S)-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid
PubChem CID123296371
Molecular FormulaC8H10F3NO4
Molecular Weight241.16 g/mol
Exact Mass241.06
IUPAC Name(3S,5S)-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid
SMILESO=C(O)[C@H]1C[C@H](C(F)(F)F)CN(C(=O)O)C1
InChIInChI=1S/C8H10F3NO4/c9-8(10,11)5-1-4(6(13)14)2-12(3-5)7(15)16/h4-5H,1-3H2,(H,13,14)(H,15,16)/t4-,5-/m0/s1
InChIKeyGUAPQMBBLNHUNG-WHFBIAKZSA-N
XLogP1.25
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid?
The IUPAC name of (3S,5S)-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid (CID 123296371) is (3S,5S)-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid.
What is the SMILES notation for (3S,5S)-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid?
The canonical SMILES for (3S,5S)-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid is O=C(O)[C@H]1C[C@H](C(F)(F)F)CN(C(=O)O)C1.
What is the InChIKey of (3S,5S)-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid?
The InChIKey is GUAPQMBBLNHUNG-WHFBIAKZSA-N. The full InChI is InChI=1S/C8H10F3NO4/c9-8(10,11)5-1-4(6(13)14)2-12(3-5)7(15)16/h4-5H,1-3H2,(H,13,14)(H,15,16)/t4-,5-/m0/s1.
What are the key properties of (3S,5S)-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid?
(3S,5S)-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid has a molecular weight of 241.16 g/mol, XLogP of 1.25, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(trifluoromethyl)piperidine-1,3-dicarboxylic acid is sourced from PubChem (CID 123296371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).