3-[1-[3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid

C16H21NO4 — CID 76937489

IUPAC3-[1-[3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid
SMILESCc1ccc(C=CC(=O)N2CCC(CCC(=O)O)CC2)o1
InChIInChI=1S/C16H21NO4/c1-12-2-4-14(21-12)5-6-15(18)17-10-8-13(9-11-17)3-7-16(19)20/h2,4-6,13H,3,7-11H2,1H3,(H,19,20)
InChIKeyQFHHIJYPLMCLSG-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.70
Rot. Bonds5

About 3-[1-[3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid

3-[1-[3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid (PubChem CID 76937489) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[1-[3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid
PubChem CID76937489
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[1-[3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid
SMILESCc1ccc(C=CC(=O)N2CCC(CCC(=O)O)CC2)o1
InChIInChI=1S/C16H21NO4/c1-12-2-4-14(21-12)5-6-15(18)17-10-8-13(9-11-17)3-7-16(19)20/h2,4-6,13H,3,7-11H2,1H3,(H,19,20)
InChIKeyQFHHIJYPLMCLSG-UHFFFAOYSA-N
XLogP2.70
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one;hydrochloride
CID 91941429
(E)-1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 874177
(E)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 7303051
(Z)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 99115950
1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 77003919
3-[1-[3-(3-methylthiophen-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid
CID 76937508
3-(5-methylfuran-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 4198718
2-[1-[3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 78980943
1-(4-ethylpiperazin-4-ium-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 4746082
(E)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 43416155
3-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid
CID 76937524
3-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]propanoic acid
CID 62218058

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid (CID 76937489) is 3-[1-[3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid is Cc1ccc(C=CC(=O)N2CCC(CCC(=O)O)CC2)o1.
What is the InChIKey of 3-[1-[3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid?
The InChIKey is QFHHIJYPLMCLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-12-2-4-14(21-12)5-6-15(18)17-10-8-13(9-11-17)3-7-16(19)20/h2,4-6,13H,3,7-11H2,1H3,(H,19,20).
What are the key properties of 3-[1-[3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid?
3-[1-[3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 76937489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).