4-ethoxypiperidine-2,3,3-tricarboxylic acid

C10H15NO7 — CID 123653268

IUPAC4-ethoxypiperidine-2,3,3-tricarboxylic acid
SMILESCCOC1CCNC(C(=O)O)C1(C(=O)O)C(=O)O
InChIInChI=1S/C10H15NO7/c1-2-18-5-3-4-11-6(7(12)13)10(5,8(14)15)9(16)17/h5-6,11H,2-4H2,1H3,(H,12,13)(H,14,15)(H,16,17)
InChIKeyDEYIOVRZAAVXTB-UHFFFAOYSA-N
MW261.23 g/mol
LogP-1.01
Rot. Bonds5

About 4-ethoxypiperidine-2,3,3-tricarboxylic acid

4-ethoxypiperidine-2,3,3-tricarboxylic acid (PubChem CID 123653268) has the molecular formula C10H15NO7 and a molecular weight of 261.23 g/mol. Its IUPAC name is 4-ethoxypiperidine-2,3,3-tricarboxylic acid.

Molecular Properties

Compound Name4-ethoxypiperidine-2,3,3-tricarboxylic acid
PubChem CID123653268
Molecular FormulaC10H15NO7
Molecular Weight261.23 g/mol
Exact Mass261.08
IUPAC Name4-ethoxypiperidine-2,3,3-tricarboxylic acid
SMILESCCOC1CCNC(C(=O)O)C1(C(=O)O)C(=O)O
InChIInChI=1S/C10H15NO7/c1-2-18-5-3-4-11-6(7(12)13)10(5,8(14)15)9(16)17/h5-6,11H,2-4H2,1H3,(H,12,13)(H,14,15)(H,16,17)
InChIKeyDEYIOVRZAAVXTB-UHFFFAOYSA-N
XLogP-1.01
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 5-1.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,3R)-1-amino-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 97300458
(2S)-2-ethoxyazetidine
CID 134536808
1-butyl-2-ethoxycycloundecane-1-carboxylic acid
CID 58781609
2-[(1-amino-3-ethoxy-2,2-dimethylcyclobutanecarbonyl)amino]cyclopentane-1-carboxylic acid
CID 114829398
methyl 2-ethoxy-1-methylcyclopropane-1-carboxylate
CID 13207562
1-(4-ethoxy-3,3-difluoropiperidin-1-yl)-2-hydroxyethanone
CID 145052655
(2R,3R)-3-ethylpyrrolidine-2-carboxylic acid
CID 10154109
(2S)-3,3-dimethylpyrrolidine-2-carboxylic acid;hydrobromide
CID 139998983
ethyl 2-ethoxy-1-methylcyclopentane-1-carboxylate
CID 141101066
methyl 1-cyclohexyl-2-ethoxycyclopentane-1-carboxylate
CID 141100977
ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate
CID 6932755
(2S,3S)-2-ethylpyrrolidine-3-carboxylic acid
CID 95993864

Frequently Asked Questions

What is the IUPAC name of 4-ethoxypiperidine-2,3,3-tricarboxylic acid?
The IUPAC name of 4-ethoxypiperidine-2,3,3-tricarboxylic acid (CID 123653268) is 4-ethoxypiperidine-2,3,3-tricarboxylic acid.
What is the SMILES notation for 4-ethoxypiperidine-2,3,3-tricarboxylic acid?
The canonical SMILES for 4-ethoxypiperidine-2,3,3-tricarboxylic acid is CCOC1CCNC(C(=O)O)C1(C(=O)O)C(=O)O.
What is the InChIKey of 4-ethoxypiperidine-2,3,3-tricarboxylic acid?
The InChIKey is DEYIOVRZAAVXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO7/c1-2-18-5-3-4-11-6(7(12)13)10(5,8(14)15)9(16)17/h5-6,11H,2-4H2,1H3,(H,12,13)(H,14,15)(H,16,17).
What are the key properties of 4-ethoxypiperidine-2,3,3-tricarboxylic acid?
4-ethoxypiperidine-2,3,3-tricarboxylic acid has a molecular weight of 261.23 g/mol, XLogP of -1.01, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxypiperidine-2,3,3-tricarboxylic acid is sourced from PubChem (CID 123653268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).