6-methyl-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid

C18H20N2O4 — CID 122113067

IUPAC6-methyl-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid
SMILESC=C1c2ccccc2C(=O)N1CC(=O)N1CC(C(=O)O)CCC1C
InChIInChI=1S/C18H20N2O4/c1-11-7-8-13(18(23)24)9-19(11)16(21)10-20-12(2)14-5-3-4-6-15(14)17(20)22/h3-6,11,13H,2,7-10H2,1H3,(H,23,24)
InChIKeyXFUQKXDSRSJEMK-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.82
Rot. Bonds3

About 6-methyl-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid

6-methyl-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid (PubChem CID 122113067) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 6-methyl-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid
PubChem CID122113067
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name6-methyl-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid
SMILESC=C1c2ccccc2C(=O)N1CC(=O)N1CC(C(=O)O)CCC1C
InChIInChI=1S/C18H20N2O4/c1-11-7-8-13(18(23)24)9-19(11)16(21)10-20-12(2)14-5-3-4-6-15(14)17(20)22/h3-6,11,13H,2,7-10H2,1H3,(H,23,24)
InChIKeyXFUQKXDSRSJEMK-UHFFFAOYSA-N
XLogP1.82
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of 6-methyl-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid (CID 122113067) is 6-methyl-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 6-methyl-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid is C=C1c2ccccc2C(=O)N1CC(=O)N1CC(C(=O)O)CCC1C.
What is the InChIKey of 6-methyl-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid?
The InChIKey is XFUQKXDSRSJEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-11-7-8-13(18(23)24)9-19(11)16(21)10-20-12(2)14-5-3-4-6-15(14)17(20)22/h3-6,11,13H,2,7-10H2,1H3,(H,23,24).
What are the key properties of 6-methyl-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid?
6-methyl-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122113067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).