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

C12H21NO4 — CID 82821841

IUPAC3-(4-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid
SMILESCCOC1CCN(C(=O)C(C)(C)C(=O)O)CC1
InChIInChI=1S/C12H21NO4/c1-4-17-9-5-7-13(8-6-9)10(14)12(2,3)11(15)16/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyYFMXGYBMVSOWBL-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.12
Rot. Bonds4

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

3-(4-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 82821841) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-(4-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(4-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid
PubChem CID82821841
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name3-(4-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid
SMILESCCOC1CCN(C(=O)C(C)(C)C(=O)O)CC1
InChIInChI=1S/C12H21NO4/c1-4-17-9-5-7-13(8-6-9)10(14)12(2,3)11(15)16/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyYFMXGYBMVSOWBL-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-(3-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 82821760
1-(4-ethoxypiperidin-1-yl)-2-methyl-2-(methylamino)propan-1-one
CID 62847650
3-(4-ethylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 82821371
3-[(4-ethoxypiperidine-1-carbonyl)amino]-2,2,3-trimethylbutanoic acid
CID 65266053
1-(4-ethoxypiperidin-1-yl)propan-1-one
CID 53016317
2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanoic acid
CID 82813575
ethyl 2-(4-ethoxypiperidine-1-carbonyl)-3,3-dimethylbutanoate
CID 116537808
3-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
CID 82821924
4-(4-ethoxypiperidin-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993190
2,2-dimethyl-3-oxo-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid
CID 82821865
3-(4-ethylazepan-1-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 82821966
1-[(3R)-3-ethoxypyrrolidin-1-yl]ethanone
CID 57091302

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-(4-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid (CID 82821841) is 3-(4-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(4-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-(4-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid is CCOC1CCN(C(=O)C(C)(C)C(=O)O)CC1.
What is the InChIKey of 3-(4-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is YFMXGYBMVSOWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-4-17-9-5-7-13(8-6-9)10(14)12(2,3)11(15)16/h9H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 3-(4-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid?
3-(4-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-(4-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 82821841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).