(2S)-4-methyl-2-[6-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoic acid

C15H16F3NO3 — CID 70977162

IUPAC(2S)-4-methyl-2-[6-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N1C=C2C=CC(=O)C(C(F)(F)F)=C2C1
InChIInChI=1S/C15H16F3NO3/c1-8(2)5-11(14(21)22)19-6-9-3-4-12(20)13(10(9)7-19)15(16,17)18/h3-4,6,8,11H,5,7H2,1-2H3,(H,21,22)/t11-/m0/s1
InChIKeyMKTHLYWGRGWRHX-NSHDSACASA-N
MW315.29 g/mol
LogP2.68
Rot. Bonds4

About (2S)-4-methyl-2-[6-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoic acid

(2S)-4-methyl-2-[6-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoic acid (PubChem CID 70977162) has the molecular formula C15H16F3NO3 and a molecular weight of 315.29 g/mol. Its IUPAC name is (2S)-4-methyl-2-[6-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[6-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoic acid
PubChem CID70977162
Molecular FormulaC15H16F3NO3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Name(2S)-4-methyl-2-[6-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N1C=C2C=CC(=O)C(C(F)(F)F)=C2C1
InChIInChI=1S/C15H16F3NO3/c1-8(2)5-11(14(21)22)19-6-9-3-4-12(20)13(10(9)7-19)15(16,17)18/h3-4,6,8,11H,5,7H2,1-2H3,(H,21,22)/t11-/m0/s1
InChIKeyMKTHLYWGRGWRHX-NSHDSACASA-N
XLogP2.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[6-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[6-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoic acid (CID 70977162) is (2S)-4-methyl-2-[6-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[6-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[6-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoic acid is CC(C)C[C@@H](C(=O)O)N1C=C2C=CC(=O)C(C(F)(F)F)=C2C1.
What is the InChIKey of (2S)-4-methyl-2-[6-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoic acid?
The InChIKey is MKTHLYWGRGWRHX-NSHDSACASA-N. The full InChI is InChI=1S/C15H16F3NO3/c1-8(2)5-11(14(21)22)19-6-9-3-4-12(20)13(10(9)7-19)15(16,17)18/h3-4,6,8,11H,5,7H2,1-2H3,(H,21,22)/t11-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[6-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoic acid?
(2S)-4-methyl-2-[6-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoic acid has a molecular weight of 315.29 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[6-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoic acid is sourced from PubChem (CID 70977162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).