3-(3-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid

C12H21NO4 — CID 82821760

IUPAC3-(3-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid
SMILESCCOC1CCCN(C(=O)C(C)(C)C(=O)O)C1
InChIInChI=1S/C12H21NO4/c1-4-17-9-6-5-7-13(8-9)10(14)12(2,3)11(15)16/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyOSZRTVNDIGAGIS-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.12
Rot. Bonds4

About 3-(3-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid

3-(3-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 82821760) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-(3-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid
PubChem CID82821760
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name3-(3-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid
SMILESCCOC1CCCN(C(=O)C(C)(C)C(=O)O)C1
InChIInChI=1S/C12H21NO4/c1-4-17-9-6-5-7-13(8-9)10(14)12(2,3)11(15)16/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyOSZRTVNDIGAGIS-UHFFFAOYSA-N
XLogP1.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 82821841
3-(3-ethoxypiperidin-1-yl)-N'-hydroxy-2,2-dimethyl-3-oxopropanimidamide
CID 76921685
1-(3-ethoxypiperidin-1-yl)-2-methyl-2-piperazin-1-ylpropan-1-one
CID 80550106
2,2-dimethyl-3-(3-methylpiperidin-1-yl)-3-oxopropanoic acid
CID 82812943
1-(3-ethoxypiperidin-1-yl)-2-propylsulfanylethanone
CID 47737118
cyclobutyl-(3-ethoxypiperidin-1-yl)methanone
CID 46153649
1-(3-ethoxypiperidin-1-yl)prop-2-yn-1-one
CID 130611611
3-(4-ethylazepan-1-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 82821966
1-(3-ethoxypiperidin-1-yl)-3-sulfanylpropan-1-one
CID 107026169
2-ethoxy-1-(3-ethoxypiperidin-1-yl)propan-1-one
CID 86843747
4-[3-(3-ethoxypiperidin-1-yl)-3-oxoprop-1-enyl]benzoic acid
CID 126779867
N-cyclohexyl-3-ethoxypiperidine-1-carboxamide
CID 115592808

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-(3-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid (CID 82821760) is 3-(3-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(3-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-(3-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid is CCOC1CCCN(C(=O)C(C)(C)C(=O)O)C1.
What is the InChIKey of 3-(3-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is OSZRTVNDIGAGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-4-17-9-6-5-7-13(8-9)10(14)12(2,3)11(15)16/h9H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 3-(3-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid?
3-(3-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 243.30 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 82821760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).