(E)-4-[4-(ethylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid

C12H18N2O4 — CID 54875746

IUPAC(E)-4-[4-(ethylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESCCNC(=O)C1CCN(C(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C12H18N2O4/c1-2-13-12(18)9-5-7-14(8-6-9)10(15)3-4-11(16)17/h3-4,9H,2,5-8H2,1H3,(H,13,18)(H,16,17)/b4-3+
InChIKeyABFKWGJZAYAAEX-ONEGZZNKSA-N
MW254.29 g/mol
LogP0.00
Rot. Bonds4

About (E)-4-[4-(ethylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid

(E)-4-[4-(ethylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 54875746) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is (E)-4-[4-(ethylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(ethylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid
PubChem CID54875746
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name(E)-4-[4-(ethylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESCCNC(=O)C1CCN(C(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C12H18N2O4/c1-2-13-12(18)9-5-7-14(8-6-9)10(15)3-4-11(16)17/h3-4,9H,2,5-8H2,1H3,(H,13,18)(H,16,17)/b4-3+
InChIKeyABFKWGJZAYAAEX-ONEGZZNKSA-N
XLogP0.00
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(ethylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-(ethylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid (CID 54875746) is (E)-4-[4-(ethylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(ethylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-(ethylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid is CCNC(=O)C1CCN(C(=O)/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-4-[4-(ethylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is ABFKWGJZAYAAEX-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-2-13-12(18)9-5-7-14(8-6-9)10(15)3-4-11(16)17/h3-4,9H,2,5-8H2,1H3,(H,13,18)(H,16,17)/b4-3+.
What are the key properties of (E)-4-[4-(ethylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[4-(ethylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(ethylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54875746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).