2-[4-(2,2-difluoroacetyl)piperazin-1-yl]propanoic acid

C9H14F2N2O3 — CID 103513248

IUPAC2-[4-(2,2-difluoroacetyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)C(F)F)CC1
InChIInChI=1S/C9H14F2N2O3/c1-6(9(15)16)12-2-4-13(5-3-12)8(14)7(10)11/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyAKITZTVVSBDLRM-UHFFFAOYSA-N
MW236.22 g/mol
LogP-0.13
Rot. Bonds3

About 2-[4-(2,2-difluoroacetyl)piperazin-1-yl]propanoic acid

2-[4-(2,2-difluoroacetyl)piperazin-1-yl]propanoic acid (PubChem CID 103513248) has the molecular formula C9H14F2N2O3 and a molecular weight of 236.22 g/mol. Its IUPAC name is 2-[4-(2,2-difluoroacetyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(2,2-difluoroacetyl)piperazin-1-yl]propanoic acid
PubChem CID103513248
Molecular FormulaC9H14F2N2O3
Molecular Weight236.22 g/mol
Exact Mass236.10
IUPAC Name2-[4-(2,2-difluoroacetyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)C(F)F)CC1
InChIInChI=1S/C9H14F2N2O3/c1-6(9(15)16)12-2-4-13(5-3-12)8(14)7(10)11/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyAKITZTVVSBDLRM-UHFFFAOYSA-N
XLogP-0.13
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-propan-2-ylpiperazin-1-yl)propanoic acid
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2-[4-[(2S)-2-amino-4-methylpentanoyl]piperazin-1-yl]propanoic acid
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2-(4-methoxycarbonylpiperazin-1-yl)propanoic acid
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(2R)-2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]propanoic acid
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2-[4-(2-pyrazol-1-ylpropanoyl)piperazin-1-yl]propanoic acid
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(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)propanoic acid
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2-[4-(2-methylsulfanylacetyl)piperazin-1-yl]propanoic acid
CID 62317940
(2R)-2-pyrrolidin-1-ylpropanoic acid;hydrochloride
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2-pyrrolidin-1-ylpropanoic acid;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-difluoroacetyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(2,2-difluoroacetyl)piperazin-1-yl]propanoic acid (CID 103513248) is 2-[4-(2,2-difluoroacetyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(2,2-difluoroacetyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(2,2-difluoroacetyl)piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(C(=O)C(F)F)CC1.
What is the InChIKey of 2-[4-(2,2-difluoroacetyl)piperazin-1-yl]propanoic acid?
The InChIKey is AKITZTVVSBDLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2O3/c1-6(9(15)16)12-2-4-13(5-3-12)8(14)7(10)11/h6-7H,2-5H2,1H3,(H,15,16).
What are the key properties of 2-[4-(2,2-difluoroacetyl)piperazin-1-yl]propanoic acid?
2-[4-(2,2-difluoroacetyl)piperazin-1-yl]propanoic acid has a molecular weight of 236.22 g/mol, XLogP of -0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-difluoroacetyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 103513248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).