4-(4-cyano-6-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylic acid

C16H16FN3O3 — CID 67194387

IUPAC4-(4-cyano-6-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylic acid
SMILESCC1c2cc(F)cc(C#N)c2C(=O)N1C1CCN(C(=O)O)CC1
InChIInChI=1S/C16H16FN3O3/c1-9-13-7-11(17)6-10(8-18)14(13)15(21)20(9)12-2-4-19(5-3-12)16(22)23/h6-7,9,12H,2-5H2,1H3,(H,22,23)
InChIKeyIYFIDBLPBYJBEX-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.36
Rot. Bonds1

About 4-(4-cyano-6-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylic acid

4-(4-cyano-6-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylic acid (PubChem CID 67194387) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is 4-(4-cyano-6-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-cyano-6-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylic acid
PubChem CID67194387
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC Name4-(4-cyano-6-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylic acid
SMILESCC1c2cc(F)cc(C#N)c2C(=O)N1C1CCN(C(=O)O)CC1
InChIInChI=1S/C16H16FN3O3/c1-9-13-7-11(17)6-10(8-18)14(13)15(21)20(9)12-2-4-19(5-3-12)16(22)23/h6-7,9,12H,2-5H2,1H3,(H,22,23)
InChIKeyIYFIDBLPBYJBEX-UHFFFAOYSA-N
XLogP2.36
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-6-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(4-cyano-6-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylic acid (CID 67194387) is 4-(4-cyano-6-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(4-cyano-6-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(4-cyano-6-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylic acid is CC1c2cc(F)cc(C#N)c2C(=O)N1C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-(4-cyano-6-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylic acid?
The InChIKey is IYFIDBLPBYJBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3/c1-9-13-7-11(17)6-10(8-18)14(13)15(21)20(9)12-2-4-19(5-3-12)16(22)23/h6-7,9,12H,2-5H2,1H3,(H,22,23).
What are the key properties of 4-(4-cyano-6-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylic acid?
4-(4-cyano-6-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylic acid has a molecular weight of 317.32 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-6-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67194387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).