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

C11H16N2O4 — CID 43578424

IUPAC(E)-4-[4-(methylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESCNC(=O)C1CCN(C(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C11H16N2O4/c1-12-11(17)8-4-6-13(7-5-8)9(14)2-3-10(15)16/h2-3,8H,4-7H2,1H3,(H,12,17)(H,15,16)/b3-2+
InChIKeyAJYIHQKSNAUYLD-NSCUHMNNSA-N
MW240.26 g/mol
LogP-0.39
Rot. Bonds3

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

(E)-4-[4-(methylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 43578424) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is (E)-4-[4-(methylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(methylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid
PubChem CID43578424
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name(E)-4-[4-(methylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESCNC(=O)C1CCN(C(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C11H16N2O4/c1-12-11(17)8-4-6-13(7-5-8)9(14)2-3-10(15)16/h2-3,8H,4-7H2,1H3,(H,12,17)(H,15,16)/b3-2+
InChIKeyAJYIHQKSNAUYLD-NSCUHMNNSA-N
XLogP-0.39
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.39
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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Related Compounds

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CID 67252119
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CID 67829424
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CID 67829613
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CID 67829630
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CID 67829821
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CID 68978546
CID 68978546

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(methylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-(methylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid (CID 43578424) is (E)-4-[4-(methylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(methylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-(methylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid is CNC(=O)C1CCN(C(=O)/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-4-[4-(methylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is AJYIHQKSNAUYLD-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-12-11(17)8-4-6-13(7-5-8)9(14)2-3-10(15)16/h2-3,8H,4-7H2,1H3,(H,12,17)(H,15,16)/b3-2+.
What are the key properties of (E)-4-[4-(methylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[4-(methylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 240.26 g/mol, XLogP of -0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(methylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 43578424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).