(2S)-2-[4-[(2R)-2-(2,3-difluorophenoxy)propanoyl]piperazin-1-yl]propanoic acid

C16H20F2N2O4 — CID 125152756

IUPAC(2S)-2-[4-[(2R)-2-(2,3-difluorophenoxy)propanoyl]piperazin-1-yl]propanoic acid
SMILESC[C@@H](Oc1cccc(F)c1F)C(=O)N1CCN([C@@H](C)C(=O)O)CC1
InChIInChI=1S/C16H20F2N2O4/c1-10(16(22)23)19-6-8-20(9-7-19)15(21)11(2)24-13-5-3-4-12(17)14(13)18/h3-5,10-11H,6-9H2,1-2H3,(H,22,23)/t10-,11+/m0/s1
InChIKeyQFASMZPFEUFACN-WDEREUQCSA-N
MW342.34 g/mol
LogP1.35
Rot. Bonds5

About (2S)-2-[4-[(2R)-2-(2,3-difluorophenoxy)propanoyl]piperazin-1-yl]propanoic acid

(2S)-2-[4-[(2R)-2-(2,3-difluorophenoxy)propanoyl]piperazin-1-yl]propanoic acid (PubChem CID 125152756) has the molecular formula C16H20F2N2O4 and a molecular weight of 342.34 g/mol. Its IUPAC name is (2S)-2-[4-[(2R)-2-(2,3-difluorophenoxy)propanoyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(2R)-2-(2,3-difluorophenoxy)propanoyl]piperazin-1-yl]propanoic acid
PubChem CID125152756
Molecular FormulaC16H20F2N2O4
Molecular Weight342.34 g/mol
Exact Mass342.14
IUPAC Name(2S)-2-[4-[(2R)-2-(2,3-difluorophenoxy)propanoyl]piperazin-1-yl]propanoic acid
SMILESC[C@@H](Oc1cccc(F)c1F)C(=O)N1CCN([C@@H](C)C(=O)O)CC1
InChIInChI=1S/C16H20F2N2O4/c1-10(16(22)23)19-6-8-20(9-7-19)15(21)11(2)24-13-5-3-4-12(17)14(13)18/h3-5,10-11H,6-9H2,1-2H3,(H,22,23)/t10-,11+/m0/s1
InChIKeyQFASMZPFEUFACN-WDEREUQCSA-N
XLogP1.35
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[4-[(2R)-2-(2,3-difluorophenoxy)propanoyl]piperazin-1-yl]propanoic acid with MolForge

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Related Compounds

(2S)-2-[4-[(2S)-2-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid
CID 125154249
2-(2-fluorophenoxy)-1-morpholin-4-ylpropan-1-one
CID 60627807
(2S)-2-[4-[(2S)-2-(4-ethylphenoxy)propanoyl]piperazin-1-yl]propanoic acid
CID 124683688
2-(2,3-difluorophenoxy)propanamide
CID 63038540
(2R)-2-(2-fluorophenoxy)-1-[4-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 92551289
2-(2-fluorophenoxy)-1-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 46957886
2-[2-(2,3-difluorophenoxy)phenoxy]propanoic acid
CID 21274138
2-(2,4-difluorophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 17193924
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2-fluorophenoxy)propan-1-one
CID 2184927
2-(2,4-difluorophenoxy)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 17217725
2-(2-fluorophenoxy)-1-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 75494329
2-[4-(2,2-difluoroacetyl)piperazin-1-yl]propanoic acid
CID 103513248

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(2R)-2-(2,3-difluorophenoxy)propanoyl]piperazin-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[4-[(2R)-2-(2,3-difluorophenoxy)propanoyl]piperazin-1-yl]propanoic acid (CID 125152756) is (2S)-2-[4-[(2R)-2-(2,3-difluorophenoxy)propanoyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[(2R)-2-(2,3-difluorophenoxy)propanoyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[4-[(2R)-2-(2,3-difluorophenoxy)propanoyl]piperazin-1-yl]propanoic acid is C[C@@H](Oc1cccc(F)c1F)C(=O)N1CCN([C@@H](C)C(=O)O)CC1.
What is the InChIKey of (2S)-2-[4-[(2R)-2-(2,3-difluorophenoxy)propanoyl]piperazin-1-yl]propanoic acid?
The InChIKey is QFASMZPFEUFACN-WDEREUQCSA-N. The full InChI is InChI=1S/C16H20F2N2O4/c1-10(16(22)23)19-6-8-20(9-7-19)15(21)11(2)24-13-5-3-4-12(17)14(13)18/h3-5,10-11H,6-9H2,1-2H3,(H,22,23)/t10-,11+/m0/s1.
What are the key properties of (2S)-2-[4-[(2R)-2-(2,3-difluorophenoxy)propanoyl]piperazin-1-yl]propanoic acid?
(2S)-2-[4-[(2R)-2-(2,3-difluorophenoxy)propanoyl]piperazin-1-yl]propanoic acid has a molecular weight of 342.34 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(2R)-2-(2,3-difluorophenoxy)propanoyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 125152756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).