3-[4-(2,2-dimethylcyclopropanecarbonyl)piperazin-1-yl]propanoic acid

C13H22N2O3 — CID 107000340

IUPAC3-[4-(2,2-dimethylcyclopropanecarbonyl)piperazin-1-yl]propanoic acid
SMILESCC1(C)CC1C(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C13H22N2O3/c1-13(2)9-10(13)12(18)15-7-5-14(6-8-15)4-3-11(16)17/h10H,3-9H2,1-2H3,(H,16,17)
InChIKeyALHIRQWZDYPLFB-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.65
Rot. Bonds4

About 3-[4-(2,2-dimethylcyclopropanecarbonyl)piperazin-1-yl]propanoic acid

3-[4-(2,2-dimethylcyclopropanecarbonyl)piperazin-1-yl]propanoic acid (PubChem CID 107000340) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-[4-(2,2-dimethylcyclopropanecarbonyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,2-dimethylcyclopropanecarbonyl)piperazin-1-yl]propanoic acid
PubChem CID107000340
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name3-[4-(2,2-dimethylcyclopropanecarbonyl)piperazin-1-yl]propanoic acid
SMILESCC1(C)CC1C(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C13H22N2O3/c1-13(2)9-10(13)12(18)15-7-5-14(6-8-15)4-3-11(16)17/h10H,3-9H2,1-2H3,(H,16,17)
InChIKeyALHIRQWZDYPLFB-UHFFFAOYSA-N
XLogP0.65
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-dimethylcyclopropanecarbonyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2,2-dimethylcyclopropanecarbonyl)piperazin-1-yl]propanoic acid (CID 107000340) is 3-[4-(2,2-dimethylcyclopropanecarbonyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2,2-dimethylcyclopropanecarbonyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2,2-dimethylcyclopropanecarbonyl)piperazin-1-yl]propanoic acid is CC1(C)CC1C(=O)N1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-(2,2-dimethylcyclopropanecarbonyl)piperazin-1-yl]propanoic acid?
The InChIKey is ALHIRQWZDYPLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-13(2)9-10(13)12(18)15-7-5-14(6-8-15)4-3-11(16)17/h10H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[4-(2,2-dimethylcyclopropanecarbonyl)piperazin-1-yl]propanoic acid?
3-[4-(2,2-dimethylcyclopropanecarbonyl)piperazin-1-yl]propanoic acid has a molecular weight of 254.33 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-dimethylcyclopropanecarbonyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 107000340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).