3-(4-hydroxypiperidin-1-yl)-6-methylphthalic acid

C14H17NO5 — CID 118715561

IUPAC3-(4-hydroxypiperidin-1-yl)-6-methylphthalic acid
SMILESCc1ccc(N2CCC(O)CC2)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C14H17NO5/c1-8-2-3-10(15-6-4-9(16)5-7-15)12(14(19)20)11(8)13(17)18/h2-3,9,16H,4-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyLMPGJDNCUWYPPG-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.35
Rot. Bonds3

About 3-(4-hydroxypiperidin-1-yl)-6-methylphthalic acid

3-(4-hydroxypiperidin-1-yl)-6-methylphthalic acid (PubChem CID 118715561) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 3-(4-hydroxypiperidin-1-yl)-6-methylphthalic acid.

Molecular Properties

Compound Name3-(4-hydroxypiperidin-1-yl)-6-methylphthalic acid
PubChem CID118715561
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name3-(4-hydroxypiperidin-1-yl)-6-methylphthalic acid
SMILESCc1ccc(N2CCC(O)CC2)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C14H17NO5/c1-8-2-3-10(15-6-4-9(16)5-7-15)12(14(19)20)11(8)13(17)18/h2-3,9,16H,4-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyLMPGJDNCUWYPPG-UHFFFAOYSA-N
XLogP1.35
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxypiperidin-1-yl)-6-methylphthalic acid?
The IUPAC name of 3-(4-hydroxypiperidin-1-yl)-6-methylphthalic acid (CID 118715561) is 3-(4-hydroxypiperidin-1-yl)-6-methylphthalic acid.
What is the SMILES notation for 3-(4-hydroxypiperidin-1-yl)-6-methylphthalic acid?
The canonical SMILES for 3-(4-hydroxypiperidin-1-yl)-6-methylphthalic acid is Cc1ccc(N2CCC(O)CC2)c(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-(4-hydroxypiperidin-1-yl)-6-methylphthalic acid?
The InChIKey is LMPGJDNCUWYPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-8-2-3-10(15-6-4-9(16)5-7-15)12(14(19)20)11(8)13(17)18/h2-3,9,16H,4-7H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-(4-hydroxypiperidin-1-yl)-6-methylphthalic acid?
3-(4-hydroxypiperidin-1-yl)-6-methylphthalic acid has a molecular weight of 279.29 g/mol, XLogP of 1.35, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxypiperidin-1-yl)-6-methylphthalic acid is sourced from PubChem (CID 118715561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).