(3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazine-1-carboxylic acid

C12H14F3N3O3 — CID 68988601

IUPAC(3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN[C@H](COc2cccc(C(F)(F)F)n2)C1
InChIInChI=1S/C12H14F3N3O3/c13-12(14,15)9-2-1-3-10(17-9)21-7-8-6-18(11(19)20)5-4-16-8/h1-3,8,16H,4-7H2,(H,19,20)/t8-/m0/s1
InChIKeyGHCGMJMFYLSXOK-QMMMGPOBSA-N
MW305.26 g/mol
LogP1.43
Rot. Bonds3

About (3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazine-1-carboxylic acid

(3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazine-1-carboxylic acid (PubChem CID 68988601) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is (3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazine-1-carboxylic acid
PubChem CID68988601
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name(3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN[C@H](COc2cccc(C(F)(F)F)n2)C1
InChIInChI=1S/C12H14F3N3O3/c13-12(14,15)9-2-1-3-10(17-9)21-7-8-6-18(11(19)20)5-4-16-8/h1-3,8,16H,4-7H2,(H,19,20)/t8-/m0/s1
InChIKeyGHCGMJMFYLSXOK-QMMMGPOBSA-N
XLogP1.43
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazine-1-carboxylic acid (CID 68988601) is (3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazine-1-carboxylic acid is O=C(O)N1CCN[C@H](COc2cccc(C(F)(F)F)n2)C1.
What is the InChIKey of (3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazine-1-carboxylic acid?
The InChIKey is GHCGMJMFYLSXOK-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c13-12(14,15)9-2-1-3-10(17-9)21-7-8-6-18(11(19)20)5-4-16-8/h1-3,8,16H,4-7H2,(H,19,20)/t8-/m0/s1.
What are the key properties of (3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazine-1-carboxylic acid?
(3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazine-1-carboxylic acid has a molecular weight of 305.26 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68988601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).