ethyl 4-[4-(acetamidomethyl)piperidin-1-yl]-3-oxobutanoate

C14H24N2O4 — CID 102736665

IUPACethyl 4-[4-(acetamidomethyl)piperidin-1-yl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN1CCC(CNC(C)=O)CC1
InChIInChI=1S/C14H24N2O4/c1-3-20-14(19)8-13(18)10-16-6-4-12(5-7-16)9-15-11(2)17/h12H,3-10H2,1-2H3,(H,15,17)
InChIKeyGPIJORUQQXLXAW-UHFFFAOYSA-N
MW284.36 g/mol
LogP0.36
Rot. Bonds7

About ethyl 4-[4-(acetamidomethyl)piperidin-1-yl]-3-oxobutanoate

ethyl 4-[4-(acetamidomethyl)piperidin-1-yl]-3-oxobutanoate (PubChem CID 102736665) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is ethyl 4-[4-(acetamidomethyl)piperidin-1-yl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(acetamidomethyl)piperidin-1-yl]-3-oxobutanoate
PubChem CID102736665
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Nameethyl 4-[4-(acetamidomethyl)piperidin-1-yl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN1CCC(CNC(C)=O)CC1
InChIInChI=1S/C14H24N2O4/c1-3-20-14(19)8-13(18)10-16-6-4-12(5-7-16)9-15-11(2)17/h12H,3-10H2,1-2H3,(H,15,17)
InChIKeyGPIJORUQQXLXAW-UHFFFAOYSA-N
XLogP0.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-methylpiperidin-1-yl)-3-oxobutanoate
CID 60723053
N-[[1-(3-methoxy-2-oxopropyl)piperidin-4-yl]methyl]acetamide
CID 107507575
N-[(1-ethylpiperidin-4-yl)methyl]acetamide
CID 60968762
ethyl 2-(4-propylpiperidin-1-yl)acetate
CID 54019773
N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]acetamide
CID 66567390
N-[[1-(4-aminobutyl)piperidin-4-yl]methyl]acetamide
CID 102736096
N-[[1-[2-(4-methylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]acetamide
CID 102736682
bis(N-[(1-ethylpyrrolidin-3-yl)methyl]acetamide);methane
CID 162144356
3-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]propanoic acid
CID 15818985
N-[[1-(2-ethyl-2-hydroxybutyl)piperidin-4-yl]methyl]acetamide
CID 103931700
ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-3-oxobutanoate
CID 63898307
ethyl 5-[4-(methoxymethyl)piperidin-1-yl]-4-oxopentanoate
CID 103484490

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(acetamidomethyl)piperidin-1-yl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[4-(acetamidomethyl)piperidin-1-yl]-3-oxobutanoate (CID 102736665) is ethyl 4-[4-(acetamidomethyl)piperidin-1-yl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-(acetamidomethyl)piperidin-1-yl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[4-(acetamidomethyl)piperidin-1-yl]-3-oxobutanoate is CCOC(=O)CC(=O)CN1CCC(CNC(C)=O)CC1.
What is the InChIKey of ethyl 4-[4-(acetamidomethyl)piperidin-1-yl]-3-oxobutanoate?
The InChIKey is GPIJORUQQXLXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-3-20-14(19)8-13(18)10-16-6-4-12(5-7-16)9-15-11(2)17/h12H,3-10H2,1-2H3,(H,15,17).
What are the key properties of ethyl 4-[4-(acetamidomethyl)piperidin-1-yl]-3-oxobutanoate?
ethyl 4-[4-(acetamidomethyl)piperidin-1-yl]-3-oxobutanoate has a molecular weight of 284.36 g/mol, XLogP of 0.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(acetamidomethyl)piperidin-1-yl]-3-oxobutanoate is sourced from PubChem (CID 102736665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).