3-(furan-2-yl)-3-(4-methylpiperazin-1-yl)propanoic acid

C12H18N2O3 — CID 82129783

IUPAC3-(furan-2-yl)-3-(4-methylpiperazin-1-yl)propanoic acid
SMILESCN1CCN(C(CC(=O)O)c2ccco2)CC1
InChIInChI=1S/C12H18N2O3/c1-13-4-6-14(7-5-13)10(9-12(15)16)11-3-2-8-17-11/h2-3,8,10H,4-7,9H2,1H3,(H,15,16)
InChIKeyOPDUMIBKUQNAHF-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.04
Rot. Bonds4

About 3-(furan-2-yl)-3-(4-methylpiperazin-1-yl)propanoic acid

3-(furan-2-yl)-3-(4-methylpiperazin-1-yl)propanoic acid (PubChem CID 82129783) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-(furan-2-yl)-3-(4-methylpiperazin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(furan-2-yl)-3-(4-methylpiperazin-1-yl)propanoic acid
PubChem CID82129783
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3-(furan-2-yl)-3-(4-methylpiperazin-1-yl)propanoic acid
SMILESCN1CCN(C(CC(=O)O)c2ccco2)CC1
InChIInChI=1S/C12H18N2O3/c1-13-4-6-14(7-5-13)10(9-12(15)16)11-3-2-8-17-11/h2-3,8,10H,4-7,9H2,1H3,(H,15,16)
InChIKeyOPDUMIBKUQNAHF-UHFFFAOYSA-N
XLogP1.04
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(furan-2-yl)-3-piperazin-1-ylpropanoic acid
CID 83823188
1-[1-(furan-2-yl)propyl]-4-methylpiperidine-4-carboxylic acid
CID 65064562
3-(4-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)propanoic acid
CID 65420985
2-[[(1R)-1-(furan-2-yl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 81400767
3-(4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propanoic acid
CID 65419472
2-(3,4-dimethylphenoxy)-N-[(2R)-2-(furan-2-yl)-2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 51628683
N-[(2R)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 7162721
2-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]propanoic acid
CID 66174492
(3S)-3-(furan-2-yl)-3-hydroxypropanoic acid
CID 69050344
1-[1-(furan-2-yl)ethyl]-3-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]urea
CID 86886356
N-ethyl-N'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-yl)ethyl]oxamide
CID 7162711
(2R)-2-(furan-2-yl)butanedioic acid
CID 919498

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-3-(4-methylpiperazin-1-yl)propanoic acid?
The IUPAC name of 3-(furan-2-yl)-3-(4-methylpiperazin-1-yl)propanoic acid (CID 82129783) is 3-(furan-2-yl)-3-(4-methylpiperazin-1-yl)propanoic acid.
What is the SMILES notation for 3-(furan-2-yl)-3-(4-methylpiperazin-1-yl)propanoic acid?
The canonical SMILES for 3-(furan-2-yl)-3-(4-methylpiperazin-1-yl)propanoic acid is CN1CCN(C(CC(=O)O)c2ccco2)CC1.
What is the InChIKey of 3-(furan-2-yl)-3-(4-methylpiperazin-1-yl)propanoic acid?
The InChIKey is OPDUMIBKUQNAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-13-4-6-14(7-5-13)10(9-12(15)16)11-3-2-8-17-11/h2-3,8,10H,4-7,9H2,1H3,(H,15,16).
What are the key properties of 3-(furan-2-yl)-3-(4-methylpiperazin-1-yl)propanoic acid?
3-(furan-2-yl)-3-(4-methylpiperazin-1-yl)propanoic acid has a molecular weight of 238.29 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-3-(4-methylpiperazin-1-yl)propanoic acid is sourced from PubChem (CID 82129783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).