(Z)-4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid

C13H20N2O4 — CID 55168694

IUPAC(Z)-4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)N1CCC(CC(N)=O)CC1
InChIInChI=1S/C13H20N2O4/c1-8(9(2)13(18)19)12(17)15-5-3-10(4-6-15)7-11(14)16/h10H,3-7H2,1-2H3,(H2,14,16)(H,18,19)/b9-8-
InChIKeyVJQAQBBBXNSAMC-HJWRWDBZSA-N
MW268.31 g/mol
LogP0.52
Rot. Bonds4

About (Z)-4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid

(Z)-4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 55168694) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is (Z)-4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID55168694
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name(Z)-4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)N1CCC(CC(N)=O)CC1
InChIInChI=1S/C13H20N2O4/c1-8(9(2)13(18)19)12(17)15-5-3-10(4-6-15)7-11(14)16/h10H,3-7H2,1-2H3,(H2,14,16)(H,18,19)/b9-8-
InChIKeyVJQAQBBBXNSAMC-HJWRWDBZSA-N
XLogP0.52
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.52
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-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 55168694) is (Z)-4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid is C/C(C(=O)O)=C(\C)C(=O)N1CCC(CC(N)=O)CC1.
What is the InChIKey of (Z)-4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is VJQAQBBBXNSAMC-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-8(9(2)13(18)19)12(17)15-5-3-10(4-6-15)7-11(14)16/h10H,3-7H2,1-2H3,(H2,14,16)(H,18,19)/b9-8-.
What are the key properties of (Z)-4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid?
(Z)-4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 268.31 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 55168694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).