(E)-4-[(4-methylpiperidine-1-carbonyl)amino]-4-oxobut-2-enoic acid

C11H16N2O4 — CID 28746112

IUPAC(E)-4-[(4-methylpiperidine-1-carbonyl)amino]-4-oxobut-2-enoic acid
SMILESCC1CCN(C(=O)NC(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C11H16N2O4/c1-8-4-6-13(7-5-8)11(17)12-9(14)2-3-10(15)16/h2-3,8H,4-7H2,1H3,(H,15,16)(H,12,14,17)/b3-2+
InChIKeyQGKBQTLAMZKNGD-NSCUHMNNSA-N
MW240.26 g/mol
LogP0.60
Rot. Bonds2

About (E)-4-[(4-methylpiperidine-1-carbonyl)amino]-4-oxobut-2-enoic acid

(E)-4-[(4-methylpiperidine-1-carbonyl)amino]-4-oxobut-2-enoic acid (PubChem CID 28746112) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is (E)-4-[(4-methylpiperidine-1-carbonyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(4-methylpiperidine-1-carbonyl)amino]-4-oxobut-2-enoic acid
PubChem CID28746112
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name(E)-4-[(4-methylpiperidine-1-carbonyl)amino]-4-oxobut-2-enoic acid
SMILESCC1CCN(C(=O)NC(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C11H16N2O4/c1-8-4-6-13(7-5-8)11(17)12-9(14)2-3-10(15)16/h2-3,8H,4-7H2,1H3,(H,15,16)(H,12,14,17)/b3-2+
InChIKeyQGKBQTLAMZKNGD-NSCUHMNNSA-N
XLogP0.60
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.60
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

(E)-4-[(3-methylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid
CID 82234854
4-oxo-4-[(3-phenylpyrrolidine-1-carbonyl)amino]but-2-enoic acid
CID 76936470
4-[(3-morpholin-4-ylpyrrolidine-1-carbonyl)amino]-4-oxobut-2-enoic acid
CID 76999792
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-4-oxobut-2-enoic acid
CID 76986512
4-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-4-oxobut-2-enoic acid
CID 76975859
3-methyl-5-[(4-methylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 62942046
N-but-2-enoylaziridine-1-carboxamide
CID 175035959
N-(2-chloroacetyl)-4-methylazepane-1-carboxamide
CID 63625647
4-methyl-N-propylpiperidine-1-carboxamide
CID 19169940
2-cyclopropyl-2-[(4-methylpiperidine-1-carbonyl)amino]acetic acid
CID 62697752
(2R)-3-hydroxy-2-[(4-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 80750387
3-methyl-3-[(4-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 64700228

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4-methylpiperidine-1-carbonyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(4-methylpiperidine-1-carbonyl)amino]-4-oxobut-2-enoic acid (CID 28746112) is (E)-4-[(4-methylpiperidine-1-carbonyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(4-methylpiperidine-1-carbonyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(4-methylpiperidine-1-carbonyl)amino]-4-oxobut-2-enoic acid is CC1CCN(C(=O)NC(=O)/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-4-[(4-methylpiperidine-1-carbonyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is QGKBQTLAMZKNGD-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-8-4-6-13(7-5-8)11(17)12-9(14)2-3-10(15)16/h2-3,8H,4-7H2,1H3,(H,15,16)(H,12,14,17)/b3-2+.
What are the key properties of (E)-4-[(4-methylpiperidine-1-carbonyl)amino]-4-oxobut-2-enoic acid?
(E)-4-[(4-methylpiperidine-1-carbonyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 240.26 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4-methylpiperidine-1-carbonyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 28746112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).