2-(1-ethyl-4-hydroxypiperidin-4-yl)-3-methylbutanoic acid

C12H23NO3 — CID 62398428

IUPAC2-(1-ethyl-4-hydroxypiperidin-4-yl)-3-methylbutanoic acid
SMILESCCN1CCC(O)(C(C(=O)O)C(C)C)CC1
InChIInChI=1S/C12H23NO3/c1-4-13-7-5-12(16,6-8-13)10(9(2)3)11(14)15/h9-10,16H,4-8H2,1-3H3,(H,14,15)
InChIKeyIJWRDZQOEWCLDU-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.19
Rot. Bonds4

About 2-(1-ethyl-4-hydroxypiperidin-4-yl)-3-methylbutanoic acid

2-(1-ethyl-4-hydroxypiperidin-4-yl)-3-methylbutanoic acid (PubChem CID 62398428) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-(1-ethyl-4-hydroxypiperidin-4-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(1-ethyl-4-hydroxypiperidin-4-yl)-3-methylbutanoic acid
PubChem CID62398428
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name2-(1-ethyl-4-hydroxypiperidin-4-yl)-3-methylbutanoic acid
SMILESCCN1CCC(O)(C(C(=O)O)C(C)C)CC1
InChIInChI=1S/C12H23NO3/c1-4-13-7-5-12(16,6-8-13)10(9(2)3)11(14)15/h9-10,16H,4-8H2,1-3H3,(H,14,15)
InChIKeyIJWRDZQOEWCLDU-UHFFFAOYSA-N
XLogP1.19
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-4-hydroxypiperidin-4-yl)-3-methylbutanoic acid?
The IUPAC name of 2-(1-ethyl-4-hydroxypiperidin-4-yl)-3-methylbutanoic acid (CID 62398428) is 2-(1-ethyl-4-hydroxypiperidin-4-yl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(1-ethyl-4-hydroxypiperidin-4-yl)-3-methylbutanoic acid?
The canonical SMILES for 2-(1-ethyl-4-hydroxypiperidin-4-yl)-3-methylbutanoic acid is CCN1CCC(O)(C(C(=O)O)C(C)C)CC1.
What is the InChIKey of 2-(1-ethyl-4-hydroxypiperidin-4-yl)-3-methylbutanoic acid?
The InChIKey is IJWRDZQOEWCLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-4-13-7-5-12(16,6-8-13)10(9(2)3)11(14)15/h9-10,16H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 2-(1-ethyl-4-hydroxypiperidin-4-yl)-3-methylbutanoic acid?
2-(1-ethyl-4-hydroxypiperidin-4-yl)-3-methylbutanoic acid has a molecular weight of 229.32 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-4-hydroxypiperidin-4-yl)-3-methylbutanoic acid is sourced from PubChem (CID 62398428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).