2,3-dimethyl-4-oxo-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]but-2-enoic acid

C14H22N2O4 — CID 76991388

IUPAC2,3-dimethyl-4-oxo-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(C)C(=O)N1CCCCC1
InChIInChI=1S/C14H22N2O4/c1-9(10(2)14(19)20)12(17)15-11(3)13(18)16-7-5-4-6-8-16/h11H,4-8H2,1-3H3,(H,15,17)(H,19,20)
InChIKeySFQKOMCGMZKKQO-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.92
Rot. Bonds4

About 2,3-dimethyl-4-oxo-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]but-2-enoic acid

2,3-dimethyl-4-oxo-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]but-2-enoic acid (PubChem CID 76991388) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]but-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]but-2-enoic acid
PubChem CID76991388
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name2,3-dimethyl-4-oxo-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(C)C(=O)N1CCCCC1
InChIInChI=1S/C14H22N2O4/c1-9(10(2)14(19)20)12(17)15-11(3)13(18)16-7-5-4-6-8-16/h11H,4-8H2,1-3H3,(H,15,17)(H,19,20)
InChIKeySFQKOMCGMZKKQO-UHFFFAOYSA-N
XLogP0.92
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.92
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

2,2,2-trifluoro-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)acetamide
CID 62490280
1-(2-acetamidopropanoyl)piperidine-3-carboxylic acid
CID 43355771
2-methyl-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)butanamide
CID 110280633
2-amino-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]acetamide
CID 93360859
N-(1-oxo-1-piperidin-1-ylpropan-2-yl)cyclopentanecarboxamide
CID 42702289
1-[(1-oxo-1-piperidin-1-ylpropan-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 113408761
(Z)-4-(azocan-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55168115
2-(methylamino)-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)acetamide
CID 60945403
2-amino-3-methyl-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)butanamide
CID 54863272
2-ethyl-N-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]butanamide
CID 95747727
2-amino-2-methyl-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)propanamide
CID 61267195
(2R)-2-amino-3-methyl-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)butanamide
CID 79013484

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]but-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]but-2-enoic acid (CID 76991388) is 2,3-dimethyl-4-oxo-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]but-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]but-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]but-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(C)C(=O)N1CCCCC1.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]but-2-enoic acid?
The InChIKey is SFQKOMCGMZKKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-9(10(2)14(19)20)12(17)15-11(3)13(18)16-7-5-4-6-8-16/h11H,4-8H2,1-3H3,(H,15,17)(H,19,20).
What are the key properties of 2,3-dimethyl-4-oxo-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]but-2-enoic acid?
2,3-dimethyl-4-oxo-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]but-2-enoic acid has a molecular weight of 282.34 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]but-2-enoic acid is sourced from PubChem (CID 76991388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).