2-[4-(furan-3-ylmethyl)piperazin-1-yl]propanoic acid

C12H18N2O3 — CID 65062356

IUPAC2-[4-(furan-3-ylmethyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(Cc2ccoc2)CC1
InChIInChI=1S/C12H18N2O3/c1-10(12(15)16)14-5-3-13(4-6-14)8-11-2-7-17-9-11/h2,7,9-10H,3-6,8H2,1H3,(H,15,16)
InChIKeyXBJCVGPCHALKEA-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.87
Rot. Bonds4

About 2-[4-(furan-3-ylmethyl)piperazin-1-yl]propanoic acid

2-[4-(furan-3-ylmethyl)piperazin-1-yl]propanoic acid (PubChem CID 65062356) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-[4-(furan-3-ylmethyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(furan-3-ylmethyl)piperazin-1-yl]propanoic acid
PubChem CID65062356
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-[4-(furan-3-ylmethyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(Cc2ccoc2)CC1
InChIInChI=1S/C12H18N2O3/c1-10(12(15)16)14-5-3-13(4-6-14)8-11-2-7-17-9-11/h2,7,9-10H,3-6,8H2,1H3,(H,15,16)
InChIKeyXBJCVGPCHALKEA-UHFFFAOYSA-N
XLogP0.87
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 ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]propanoic acid
CID 62310090
2-[4-(1,2-oxazol-4-ylmethyl)piperazin-1-yl]propanoic acid
CID 62312277
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 62310279
2-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 65062599
(2S)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanoic acid
CID 129415016
2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]propanoic acid
CID 62312271
2-[4-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]piperazin-1-yl]propanoic acid
CID 79158647
1-tert-butyl-4-(furan-3-ylmethyl)piperazine
CID 159431968
1-(furan-3-ylmethyl)-4-phenylpiperidine-4-carboxylic acid
CID 65072209
2-(4-benzylpiperazin-1-yl)propanehydrazide
CID 63569395
1-[7-(furan-3-ylmethyl)-1,7-diazaspiro[3.5]nonan-1-yl]ethanone
CID 97412788
2-[4-(2-ethylbutyl)piperazin-1-yl]propanoic acid
CID 65062556

Frequently Asked Questions

What is the IUPAC name of 2-[4-(furan-3-ylmethyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(furan-3-ylmethyl)piperazin-1-yl]propanoic acid (CID 65062356) is 2-[4-(furan-3-ylmethyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(furan-3-ylmethyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(furan-3-ylmethyl)piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(Cc2ccoc2)CC1.
What is the InChIKey of 2-[4-(furan-3-ylmethyl)piperazin-1-yl]propanoic acid?
The InChIKey is XBJCVGPCHALKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-10(12(15)16)14-5-3-13(4-6-14)8-11-2-7-17-9-11/h2,7,9-10H,3-6,8H2,1H3,(H,15,16).
What are the key properties of 2-[4-(furan-3-ylmethyl)piperazin-1-yl]propanoic acid?
2-[4-(furan-3-ylmethyl)piperazin-1-yl]propanoic acid has a molecular weight of 238.29 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(furan-3-ylmethyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 65062356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).