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

C14H22N2O5 — CID 76991785

IUPAC4-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCOC(=O)N1CCC(NC(=O)C(C)=C(C)C(=O)O)CC1
InChIInChI=1S/C14H22N2O5/c1-4-21-14(20)16-7-5-11(6-8-16)15-12(17)9(2)10(3)13(18)19/h11H,4-8H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyDHBNSXNNGMFKIB-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.14
Rot. Bonds4

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

4-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76991785) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76991785
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name4-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCOC(=O)N1CCC(NC(=O)C(C)=C(C)C(=O)O)CC1
InChIInChI=1S/C14H22N2O5/c1-4-21-14(20)16-7-5-11(6-8-16)15-12(17)9(2)10(3)13(18)19/h11H,4-8H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyDHBNSXNNGMFKIB-UHFFFAOYSA-N
XLogP1.14
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid with MolForge

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Related Compounds

ethyl 4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]piperazine-1-carboxylate
CID 108989873
ethyl 4-(ethylcarbamoylamino)piperidine-1-carboxylate
CID 47103610
ethyl 4-(3,3-dimethylbutanoylamino)piperidine-1-carboxylate
CID 110756025
ethyl 4-[[(2S)-2-aminobutanoyl]amino]piperidine-1-carboxylate
CID 79025288
ethyl 4-(2-bromopropanoylamino)piperidine-1-carboxylate
CID 103693309
ethyl 4-(piperidine-1-carbonylamino)piperidine-1-carboxylate
CID 108987901
ethyl 4-(ethylcarbamothioylamino)piperidine-1-carboxylate
CID 113218404
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
ethyl 4-[acetyl-[2-(cyclopropylamino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 113165659
ethyl 4-[[2-(1,3-dioxolan-2-yl)acetyl]amino]piperidine-1-carboxylate
CID 167840317
ethyl 4-[[(2S)-2-aminopentanoyl]amino]piperidine-1-carboxylate
CID 93255529

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76991785) is 4-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is CCOC(=O)N1CCC(NC(=O)C(C)=C(C)C(=O)O)CC1.
What is the InChIKey of 4-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is DHBNSXNNGMFKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-4-21-14(20)16-7-5-11(6-8-16)15-12(17)9(2)10(3)13(18)19/h11H,4-8H2,1-3H3,(H,15,17)(H,18,19).
What are the key properties of 4-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 298.34 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76991785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).