(2S)-4-[4-(trifluoromethoxy)benzoyl]piperazine-2-carboxylic acid

C13H13F3N2O4 — CID 138665349

IUPAC(2S)-4-[4-(trifluoromethoxy)benzoyl]piperazine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ccc(OC(F)(F)F)cc2)CCN1
InChIInChI=1S/C13H13F3N2O4/c14-13(15,16)22-9-3-1-8(2-4-9)11(19)18-6-5-17-10(7-18)12(20)21/h1-4,10,17H,5-7H2,(H,20,21)/t10-/m0/s1
InChIKeySJRKEAOIDMZKOL-JTQLQIEISA-N
MW318.25 g/mol
LogP1.08
Rot. Bonds3

About (2S)-4-[4-(trifluoromethoxy)benzoyl]piperazine-2-carboxylic acid

(2S)-4-[4-(trifluoromethoxy)benzoyl]piperazine-2-carboxylic acid (PubChem CID 138665349) has the molecular formula C13H13F3N2O4 and a molecular weight of 318.25 g/mol. Its IUPAC name is (2S)-4-[4-(trifluoromethoxy)benzoyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[4-(trifluoromethoxy)benzoyl]piperazine-2-carboxylic acid
PubChem CID138665349
Molecular FormulaC13H13F3N2O4
Molecular Weight318.25 g/mol
Exact Mass318.08
IUPAC Name(2S)-4-[4-(trifluoromethoxy)benzoyl]piperazine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ccc(OC(F)(F)F)cc2)CCN1
InChIInChI=1S/C13H13F3N2O4/c14-13(15,16)22-9-3-1-8(2-4-9)11(19)18-6-5-17-10(7-18)12(20)21/h1-4,10,17H,5-7H2,(H,20,21)/t10-/m0/s1
InChIKeySJRKEAOIDMZKOL-JTQLQIEISA-N
XLogP1.08
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-methylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 104891401
(3-methylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride
CID 119579326
4-[3-(2,2,2-trifluoroethoxy)benzoyl]piperazine-2-carboxylic acid
CID 56868797
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 106671585
(3-amino-4-methylpiperidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 116629082
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 116629090
(2S)-4-[2-(trifluoromethyl)benzoyl]piperazine-2-carboxylic acid
CID 95545201
methyl 4-(4-methoxybenzoyl)piperazine-2-carboxylate
CID 78454952
(3-aminopiperidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride
CID 119380259
[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 124592579
[(3R)-3-(methylamino)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 124575485
4-[4-(trifluoromethoxy)benzoyl]piperazine-2,6-dione
CID 66084388

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-(trifluoromethoxy)benzoyl]piperazine-2-carboxylic acid?
The IUPAC name of (2S)-4-[4-(trifluoromethoxy)benzoyl]piperazine-2-carboxylic acid (CID 138665349) is (2S)-4-[4-(trifluoromethoxy)benzoyl]piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[4-(trifluoromethoxy)benzoyl]piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[4-(trifluoromethoxy)benzoyl]piperazine-2-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2ccc(OC(F)(F)F)cc2)CCN1.
What is the InChIKey of (2S)-4-[4-(trifluoromethoxy)benzoyl]piperazine-2-carboxylic acid?
The InChIKey is SJRKEAOIDMZKOL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13F3N2O4/c14-13(15,16)22-9-3-1-8(2-4-9)11(19)18-6-5-17-10(7-18)12(20)21/h1-4,10,17H,5-7H2,(H,20,21)/t10-/m0/s1.
What are the key properties of (2S)-4-[4-(trifluoromethoxy)benzoyl]piperazine-2-carboxylic acid?
(2S)-4-[4-(trifluoromethoxy)benzoyl]piperazine-2-carboxylic acid has a molecular weight of 318.25 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-(trifluoromethoxy)benzoyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 138665349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).