(2S)-4-[(2,3,5-trifluorophenyl)methyl]piperazine-1,2-dicarboxylic acid

C13H13F3N2O4 — CID 69105824

IUPAC(2S)-4-[(2,3,5-trifluorophenyl)methyl]piperazine-1,2-dicarboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cc(F)cc(F)c2F)CCN1C(=O)O
InChIInChI=1S/C13H13F3N2O4/c14-8-3-7(11(16)9(15)4-8)5-17-1-2-18(13(21)22)10(6-17)12(19)20/h3-4,10H,1-2,5-6H2,(H,19,20)(H,21,22)/t10-/m0/s1
InChIKeyLYHQDYGJIYKKPV-JTQLQIEISA-N
MW318.25 g/mol
LogP1.35
Rot. Bonds3

About (2S)-4-[(2,3,5-trifluorophenyl)methyl]piperazine-1,2-dicarboxylic acid

(2S)-4-[(2,3,5-trifluorophenyl)methyl]piperazine-1,2-dicarboxylic acid (PubChem CID 69105824) has the molecular formula C13H13F3N2O4 and a molecular weight of 318.25 g/mol. Its IUPAC name is (2S)-4-[(2,3,5-trifluorophenyl)methyl]piperazine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S)-4-[(2,3,5-trifluorophenyl)methyl]piperazine-1,2-dicarboxylic acid
PubChem CID69105824
Molecular FormulaC13H13F3N2O4
Molecular Weight318.25 g/mol
Exact Mass318.08
IUPAC Name(2S)-4-[(2,3,5-trifluorophenyl)methyl]piperazine-1,2-dicarboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cc(F)cc(F)c2F)CCN1C(=O)O
InChIInChI=1S/C13H13F3N2O4/c14-8-3-7(11(16)9(15)4-8)5-17-1-2-18(13(21)22)10(6-17)12(19)20/h3-4,10H,1-2,5-6H2,(H,19,20)(H,21,22)/t10-/m0/s1
InChIKeyLYHQDYGJIYKKPV-JTQLQIEISA-N
XLogP1.35
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-4-[(2,3,5-trifluorophenyl)methyl]piperazin-2-yl]methanol
CID 69098962
[(2S)-4-[(2,3,5-trifluorophenyl)methyl]piperazin-2-yl]methanol
CID 71048484
(2S)-4-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440471
1-[(2,3,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 62812905
1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 4555188
(3S)-1-[(2,5-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 24904996
4-(5-fluoro-2-pyridinyl)piperazine-1,2-dicarboxylic acid
CID 174202611
[3-[[(3S)-1-[(2,3,5-trifluorophenyl)methyl]pyrrolidin-3-yl]methyl]phenyl]methanol
CID 97147227
2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorobenzoic acid
CID 63619708
(2R)-1-acetyl-4-[(2-fluorophenyl)methyl]piperazine-2-carboxamide
CID 124972311
(2R,5S)-1-ethyl-5-(2,4,6-trifluorophenyl)pyrrolidine-2-carboxylic acid
CID 67460181
4-[2-[4-[2-amino-3-(4-fluorobenzoyl)-6-oxo-1-pyridinyl]phenyl]ethyl]piperazine-1,2-dicarboxylic acid
CID 91591652

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2,3,5-trifluorophenyl)methyl]piperazine-1,2-dicarboxylic acid?
The IUPAC name of (2S)-4-[(2,3,5-trifluorophenyl)methyl]piperazine-1,2-dicarboxylic acid (CID 69105824) is (2S)-4-[(2,3,5-trifluorophenyl)methyl]piperazine-1,2-dicarboxylic acid.
What is the SMILES notation for (2S)-4-[(2,3,5-trifluorophenyl)methyl]piperazine-1,2-dicarboxylic acid?
The canonical SMILES for (2S)-4-[(2,3,5-trifluorophenyl)methyl]piperazine-1,2-dicarboxylic acid is O=C(O)[C@@H]1CN(Cc2cc(F)cc(F)c2F)CCN1C(=O)O.
What is the InChIKey of (2S)-4-[(2,3,5-trifluorophenyl)methyl]piperazine-1,2-dicarboxylic acid?
The InChIKey is LYHQDYGJIYKKPV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13F3N2O4/c14-8-3-7(11(16)9(15)4-8)5-17-1-2-18(13(21)22)10(6-17)12(19)20/h3-4,10H,1-2,5-6H2,(H,19,20)(H,21,22)/t10-/m0/s1.
What are the key properties of (2S)-4-[(2,3,5-trifluorophenyl)methyl]piperazine-1,2-dicarboxylic acid?
(2S)-4-[(2,3,5-trifluorophenyl)methyl]piperazine-1,2-dicarboxylic acid has a molecular weight of 318.25 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2,3,5-trifluorophenyl)methyl]piperazine-1,2-dicarboxylic acid is sourced from PubChem (CID 69105824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).