1-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid

C16H18N2O4 — CID 131197879

IUPAC1-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(CN2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C16H18N2O4/c1-10-6-11(16(21)22)8-17(7-10)9-18-14(19)12-4-2-3-5-13(12)15(18)20/h2-5,10-11H,6-9H2,1H3,(H,21,22)
InChIKeyKIEFOJROQAZCLI-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.28
Rot. Bonds3

About 1-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid

1-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 131197879) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID131197879
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name1-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(CN2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C16H18N2O4/c1-10-6-11(16(21)22)8-17(7-10)9-18-14(19)12-4-2-3-5-13(12)15(18)20/h2-5,10-11H,6-9H2,1H3,(H,21,22)
InChIKeyKIEFOJROQAZCLI-UHFFFAOYSA-N
XLogP1.28
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid (CID 131197879) is 1-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(CN2C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of 1-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is KIEFOJROQAZCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-10-6-11(16(21)22)8-17(7-10)9-18-14(19)12-4-2-3-5-13(12)15(18)20/h2-5,10-11H,6-9H2,1H3,(H,21,22).
What are the key properties of 1-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid?
1-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 131197879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).