2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]acetic acid

C13H16N2O4 — CID 43521483

IUPAC2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)/C=C/c2ccco2)CC1
InChIInChI=1S/C13H16N2O4/c16-12(4-3-11-2-1-9-19-11)15-7-5-14(6-8-15)10-13(17)18/h1-4,9H,5-8,10H2,(H,17,18)/b4-3+
InChIKeyHRUOOEFIHHHRMN-ONEGZZNKSA-N
MW264.28 g/mol
LogP0.52
Rot. Bonds4

About 2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]acetic acid

2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]acetic acid (PubChem CID 43521483) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]acetic acid
PubChem CID43521483
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)/C=C/c2ccco2)CC1
InChIInChI=1S/C13H16N2O4/c16-12(4-3-11-2-1-9-19-11)15-7-5-14(6-8-15)10-13(17)18/h1-4,9H,5-8,10H2,(H,17,18)/b4-3+
InChIKeyHRUOOEFIHHHRMN-ONEGZZNKSA-N
XLogP0.52
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(furan-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 963828
(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 45497154
2-[1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidin-3-yl]acetic acid
CID 77104443
(E)-3-(furan-2-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 51308010
(Z)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-2-yl)prop-2-en-1-one
CID 2166410
2-[4-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid
CID 115343530
4-[3-(furan-2-yl)prop-2-enoyl]piperazin-2-one
CID 75354993
1-[(E)-3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007276
(E)-3-(furan-2-yl)-1-[4-(pyrazolo[1,5-a]pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 90571306
1-[4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 91942902
(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one
CID 71805643
(E)-3-(furan-2-yl)-1-[4-methyl-4-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 113282924

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]acetic acid (CID 43521483) is 2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(C(=O)/C=C/c2ccco2)CC1.
What is the InChIKey of 2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]acetic acid?
The InChIKey is HRUOOEFIHHHRMN-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H16N2O4/c16-12(4-3-11-2-1-9-19-11)15-7-5-14(6-8-15)10-13(17)18/h1-4,9H,5-8,10H2,(H,17,18)/b4-3+.
What are the key properties of 2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]acetic acid?
2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]acetic acid has a molecular weight of 264.28 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 43521483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).