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

C14H22N2O4 — CID 60948862

IUPAC(E)-4-[4-(butylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESCCCCNC(=O)C1CCN(C(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C14H22N2O4/c1-2-3-8-15-14(20)11-6-9-16(10-7-11)12(17)4-5-13(18)19/h4-5,11H,2-3,6-10H2,1H3,(H,15,20)(H,18,19)/b5-4+
InChIKeyGBJYLDKOBLCOOF-SNAWJCMRSA-N
MW282.34 g/mol
LogP0.78
Rot. Bonds6

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

(E)-4-[4-(butylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 60948862) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is (E)-4-[4-(butylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(butylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid
PubChem CID60948862
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name(E)-4-[4-(butylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESCCCCNC(=O)C1CCN(C(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C14H22N2O4/c1-2-3-8-15-14(20)11-6-9-16(10-7-11)12(17)4-5-13(18)19/h4-5,11H,2-3,6-10H2,1H3,(H,15,20)(H,18,19)/b5-4+
InChIKeyGBJYLDKOBLCOOF-SNAWJCMRSA-N
XLogP0.78
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[4-(butylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-[4-(3-hydroxypropylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 60951820
N-butyl-1-formylpiperidine-4-carboxamide
CID 64992513
1-(2-amino-2-ethylbutanoyl)-N-butylpiperidine-4-carboxamide
CID 79813591
N-butyl-1-(4-hydroxybutanoyl)piperidine-4-carboxamide
CID 79205196
N-butyl-1-[2-(propan-2-ylamino)acetyl]piperidine-4-carboxamide
CID 60963263
N-butyl-1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carboxamide
CID 61163792
1-(1-aminocyclopentanecarbonyl)-N-butylpiperidine-4-carboxamide;hydrochloride
CID 119289710
N-butyl-1-propan-2-ylpiperidine-4-carboxamide;ethane
CID 169158864
1-(cyclobutanecarbonyl)-N-pentylpiperidine-4-carboxamide
CID 113005621
N-butyl-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
CID 3283449
3-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 154961304
1-[2-(butan-2-ylamino)acetyl]-N-butylpiperidine-4-carboxamide
CID 60963510

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(butylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-(butylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid (CID 60948862) is (E)-4-[4-(butylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(butylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-(butylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid is CCCCNC(=O)C1CCN(C(=O)/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-4-[4-(butylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is GBJYLDKOBLCOOF-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-2-3-8-15-14(20)11-6-9-16(10-7-11)12(17)4-5-13(18)19/h4-5,11H,2-3,6-10H2,1H3,(H,15,20)(H,18,19)/b5-4+.
What are the key properties of (E)-4-[4-(butylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[4-(butylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 282.34 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(butylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 60948862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).