methyl (2S)-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoate

C16H18F3NO3 — CID 70944914

IUPACmethyl (2S)-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)N1Cc2c(cccc2C(F)(F)F)C1=O
InChIInChI=1S/C16H18F3NO3/c1-9(2)7-13(15(22)23-3)20-8-11-10(14(20)21)5-4-6-12(11)16(17,18)19/h4-6,9,13H,7-8H2,1-3H3/t13-/m0/s1
InChIKeyCRXPSEBSSPKTPK-ZDUSSCGKSA-N
MW329.32 g/mol
LogP3.25
Rot. Bonds4

About methyl (2S)-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoate

methyl (2S)-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoate (PubChem CID 70944914) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoate
PubChem CID70944914
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Namemethyl (2S)-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)N1Cc2c(cccc2C(F)(F)F)C1=O
InChIInChI=1S/C16H18F3NO3/c1-9(2)7-13(15(22)23-3)20-8-11-10(14(20)21)5-4-6-12(11)16(17,18)19/h4-6,9,13H,7-8H2,1-3H3/t13-/m0/s1
InChIKeyCRXPSEBSSPKTPK-ZDUSSCGKSA-N
XLogP3.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoate (CID 70944914) is methyl (2S)-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoate is COC(=O)[C@H](CC(C)C)N1Cc2c(cccc2C(F)(F)F)C1=O.
What is the InChIKey of methyl (2S)-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoate?
The InChIKey is CRXPSEBSSPKTPK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-9(2)7-13(15(22)23-3)20-8-11-10(14(20)21)5-4-6-12(11)16(17,18)19/h4-6,9,13H,7-8H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoate?
methyl (2S)-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoate has a molecular weight of 329.32 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]pentanoate is sourced from PubChem (CID 70944914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).