ethyl 3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxopropanoate

C12H22N2O3 — CID 110465418

IUPACethyl 3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N(C)C1CCN(C)CC1
InChIInChI=1S/C12H22N2O3/c1-4-17-12(16)9-11(15)14(3)10-5-7-13(2)8-6-10/h10H,4-9H2,1-3H3
InChIKeyNDGDVONVXPKWCI-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.49
Rot. Bonds4

About ethyl 3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxopropanoate

ethyl 3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxopropanoate (PubChem CID 110465418) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is ethyl 3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxopropanoate
PubChem CID110465418
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nameethyl 3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N(C)C1CCN(C)CC1
InChIInChI=1S/C12H22N2O3/c1-4-17-12(16)9-11(15)14(3)10-5-7-13(2)8-6-10/h10H,4-9H2,1-3H3
InChIKeyNDGDVONVXPKWCI-UHFFFAOYSA-N
XLogP0.49
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[cyclobutyl(methyl)amino]-3-oxopropanoate
CID 115138534
2-(2-aminoethoxy)-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
CID 79462989
ethyl 4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-oxobutanoate
CID 63897372
2-chloro-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
CID 16789802
ethyl 3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]-3-oxopropanoate
CID 115138668
ethyl 3-hydroxy-4-[methyl-(1-methylpiperidin-4-yl)amino]butanoate
CID 82776528
ethyl 2-[[(Z)-2-cyano-3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxoprop-1-enyl]amino]acetate
CID 108838703
4-amino-N-methyl-N-(1-methylpiperidin-4-yl)butanamide
CID 60731508
N-methyl-N-(1-methylpyrrolidin-3-yl)-3-oxopentanamide
CID 59675990
butyl 3-[cyclohexyl(methyl)amino]-3-oxopropanoate
CID 57064221
ethyl 3-hydroxy-3-(1-methylpiperidin-4-yl)propanoate
CID 12535231
ethyl 2-[1-(1-methylpiperidin-4-yl)ethylamino]acetate
CID 60811226

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxopropanoate (CID 110465418) is ethyl 3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxopropanoate is CCOC(=O)CC(=O)N(C)C1CCN(C)CC1.
What is the InChIKey of ethyl 3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxopropanoate?
The InChIKey is NDGDVONVXPKWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-4-17-12(16)9-11(15)14(3)10-5-7-13(2)8-6-10/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxopropanoate?
ethyl 3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxopropanoate has a molecular weight of 242.32 g/mol, XLogP of 0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxopropanoate is sourced from PubChem (CID 110465418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).