4-(4-ethoxypiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid

C13H21NO4 — CID 76993190

IUPAC4-(4-ethoxypiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCOC1CCN(C(=O)C(C)=C(C)C(=O)O)CC1
InChIInChI=1S/C13H21NO4/c1-4-18-11-5-7-14(8-6-11)12(15)9(2)10(3)13(16)17/h11H,4-8H2,1-3H3,(H,16,17)
InChIKeyXABGEWZMWMCUKJ-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.43
Rot. Bonds4

About 4-(4-ethoxypiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid

4-(4-ethoxypiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76993190) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 4-(4-ethoxypiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(4-ethoxypiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76993190
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name4-(4-ethoxypiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCOC1CCN(C(=O)C(C)=C(C)C(=O)O)CC1
InChIInChI=1S/C13H21NO4/c1-4-18-11-5-7-14(8-6-11)12(15)9(2)10(3)13(16)17/h11H,4-8H2,1-3H3,(H,16,17)
InChIKeyXABGEWZMWMCUKJ-UHFFFAOYSA-N
XLogP1.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxypiperidin-1-yl)propan-1-one
CID 53016317
1-[(3R)-3-ethoxypyrrolidin-1-yl]ethanone
CID 57091302
3-(4-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 82821841
(Z)-4-(azocan-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55168115
2-(butan-2-ylamino)-1-(4-ethoxypiperidin-1-yl)ethanone
CID 61216682
1-(4-ethoxypiperidine-1-carbonyl)azepane-2-carboxylic acid
CID 64564479
2-[(4-ethoxypiperidine-1-carbonyl)-methylamino]propanoic acid
CID 62639034
2-[(4-ethoxypiperidine-1-carbonyl)-ethylamino]acetic acid
CID 61216523
2-[1-(4-ethoxypiperidine-1-carbonyl)azetidin-3-yl]acetic acid
CID 64617036
ethyl 4-(4-ethoxypiperidin-1-yl)-4-oxobutanoate
CID 61150674
3-[(4-ethoxypiperidine-1-carbonyl)amino]butanoic acid
CID 61216878
3-(4-ethoxypiperidin-1-yl)-3-oxopropanethioamide
CID 61215632

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxypiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(4-ethoxypiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76993190) is 4-(4-ethoxypiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(4-ethoxypiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(4-ethoxypiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid is CCOC1CCN(C(=O)C(C)=C(C)C(=O)O)CC1.
What is the InChIKey of 4-(4-ethoxypiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is XABGEWZMWMCUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-4-18-11-5-7-14(8-6-11)12(15)9(2)10(3)13(16)17/h11H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 4-(4-ethoxypiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid?
4-(4-ethoxypiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 255.31 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxypiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76993190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).