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

C16H18F3NO3 — CID 70977046

IUPACmethyl (2S)-4-methyl-2-[6-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)N1C=C2C=CC(=O)C(C(F)(F)F)=C2C1
InChIInChI=1S/C16H18F3NO3/c1-9(2)6-12(15(22)23-3)20-7-10-4-5-13(21)14(11(10)8-20)16(17,18)19/h4-5,7,9,12H,6,8H2,1-3H3/t12-/m0/s1
InChIKeyWWHXGSVHJQGCCH-LBPRGKRZSA-N
MW329.32 g/mol
LogP2.77
Rot. Bonds4

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

methyl (2S)-4-methyl-2-[6-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoate (PubChem CID 70977046) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[6-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[6-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoate
PubChem CID70977046
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Namemethyl (2S)-4-methyl-2-[6-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)N1C=C2C=CC(=O)C(C(F)(F)F)=C2C1
InChIInChI=1S/C16H18F3NO3/c1-9(2)6-12(15(22)23-3)20-7-10-4-5-13(21)14(11(10)8-20)16(17,18)19/h4-5,7,9,12H,6,8H2,1-3H3/t12-/m0/s1
InChIKeyWWHXGSVHJQGCCH-LBPRGKRZSA-N
XLogP2.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-4-methyl-2-[6-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[6-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[6-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoate (CID 70977046) is methyl (2S)-4-methyl-2-[6-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[6-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[6-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoate is COC(=O)[C@H](CC(C)C)N1C=C2C=CC(=O)C(C(F)(F)F)=C2C1.
What is the InChIKey of methyl (2S)-4-methyl-2-[6-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoate?
The InChIKey is WWHXGSVHJQGCCH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-9(2)6-12(15(22)23-3)20-7-10-4-5-13(21)14(11(10)8-20)16(17,18)19/h4-5,7,9,12H,6,8H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[6-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoate?
methyl (2S)-4-methyl-2-[6-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoate has a molecular weight of 329.32 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[6-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoate is sourced from PubChem (CID 70977046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).