(Z)-4-(3-acetamidopiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid

C13H20N2O4 — CID 55168500

IUPAC(Z)-4-(3-acetamidopiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(=O)NC1CCCN(C(=O)/C(C)=C(/C)C(=O)O)C1
InChIInChI=1S/C13H20N2O4/c1-8(9(2)13(18)19)12(17)15-6-4-5-11(7-15)14-10(3)16/h11H,4-7H2,1-3H3,(H,14,16)(H,18,19)/b9-8-
InChIKeyHJMZCLNNRPBCDK-HJWRWDBZSA-N
MW268.31 g/mol
LogP0.53
Rot. Bonds3

About (Z)-4-(3-acetamidopiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid

(Z)-4-(3-acetamidopiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 55168500) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is (Z)-4-(3-acetamidopiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(3-acetamidopiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID55168500
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name(Z)-4-(3-acetamidopiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(=O)NC1CCCN(C(=O)/C(C)=C(/C)C(=O)O)C1
InChIInChI=1S/C13H20N2O4/c1-8(9(2)13(18)19)12(17)15-6-4-5-11(7-15)14-10(3)16/h11H,4-7H2,1-3H3,(H,14,16)(H,18,19)/b9-8-
InChIKeyHJMZCLNNRPBCDK-HJWRWDBZSA-N
XLogP0.53
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.53
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 (Z)-4-(3-acetamidopiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(3-acetamidopiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 55168500) is (Z)-4-(3-acetamidopiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(3-acetamidopiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(3-acetamidopiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid is CC(=O)NC1CCCN(C(=O)/C(C)=C(/C)C(=O)O)C1.
What is the InChIKey of (Z)-4-(3-acetamidopiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is HJMZCLNNRPBCDK-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-8(9(2)13(18)19)12(17)15-6-4-5-11(7-15)14-10(3)16/h11H,4-7H2,1-3H3,(H,14,16)(H,18,19)/b9-8-.
What are the key properties of (Z)-4-(3-acetamidopiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
(Z)-4-(3-acetamidopiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 268.31 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3-acetamidopiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 55168500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).