ethyl (2R)-2-[4-[(3aR,7aS)-1,3-dioxo-3a,7a-dihydroisoindol-2-yl]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

C19H16F3NO5 — CID 7129760

IUPACethyl (2R)-2-[4-[(3aR,7aS)-1,3-dioxo-3a,7a-dihydroisoindol-2-yl]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)[C@](O)(c1ccc(N2C(=O)[C@H]3C=CC=C[C@H]3C2=O)cc1)C(F)(F)F
InChIInChI=1S/C19H16F3NO5/c1-2-28-17(26)18(27,19(20,21)22)11-7-9-12(10-8-11)23-15(24)13-5-3-4-6-14(13)16(23)25/h3-10,13-14,27H,2H2,1H3/t13-,14+,18-/m1/s1
InChIKeyUAXMDCCBCWAWFA-QWQRMKEZSA-N
MW395.33 g/mol
LogP2.23
Rot. Bonds4

About ethyl (2R)-2-[4-[(3aR,7aS)-1,3-dioxo-3a,7a-dihydroisoindol-2-yl]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate

ethyl (2R)-2-[4-[(3aR,7aS)-1,3-dioxo-3a,7a-dihydroisoindol-2-yl]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 7129760) has the molecular formula C19H16F3NO5 and a molecular weight of 395.33 g/mol. Its IUPAC name is ethyl (2R)-2-[4-[(3aR,7aS)-1,3-dioxo-3a,7a-dihydroisoindol-2-yl]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[4-[(3aR,7aS)-1,3-dioxo-3a,7a-dihydroisoindol-2-yl]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID7129760
Molecular FormulaC19H16F3NO5
Molecular Weight395.33 g/mol
Exact Mass395.10
IUPAC Nameethyl (2R)-2-[4-[(3aR,7aS)-1,3-dioxo-3a,7a-dihydroisoindol-2-yl]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)[C@](O)(c1ccc(N2C(=O)[C@H]3C=CC=C[C@H]3C2=O)cc1)C(F)(F)F
InChIInChI=1S/C19H16F3NO5/c1-2-28-17(26)18(27,19(20,21)22)11-7-9-12(10-8-11)23-15(24)13-5-3-4-6-14(13)16(23)25/h3-10,13-14,27H,2H2,1H3/t13-,14+,18-/m1/s1
InChIKeyUAXMDCCBCWAWFA-QWQRMKEZSA-N
XLogP2.23
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 159573872
ethyl (2R)-2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2249283
ethyl 2-[4-[ethoxycarbonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2829560
ethyl 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 83411281
ethyl (2S)-2-[4-[bis(prop-2-enyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 10569373
ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-phenylmethoxyphenyl)propanoate
CID 15953694
ethyl (2R)-2-[4-[[(2R)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 40781151
ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(propan-2-yloxycarbonyl)amino]phenyl]propanoate
CID 2249276
ethyl 2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 659901
ethyl 2-[4-[ethyl-(4-fluorobenzoyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 3761867
2-[[4-(3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl)phenyl]-ethylcarbamoyl]benzoic acid
CID 4207543
ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(phenylcarbamoyl)amino]phenyl]propanoate
CID 2817808

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[4-[(3aR,7aS)-1,3-dioxo-3a,7a-dihydroisoindol-2-yl]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of ethyl (2R)-2-[4-[(3aR,7aS)-1,3-dioxo-3a,7a-dihydroisoindol-2-yl]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 7129760) is ethyl (2R)-2-[4-[(3aR,7aS)-1,3-dioxo-3a,7a-dihydroisoindol-2-yl]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for ethyl (2R)-2-[4-[(3aR,7aS)-1,3-dioxo-3a,7a-dihydroisoindol-2-yl]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for ethyl (2R)-2-[4-[(3aR,7aS)-1,3-dioxo-3a,7a-dihydroisoindol-2-yl]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)[C@](O)(c1ccc(N2C(=O)[C@H]3C=CC=C[C@H]3C2=O)cc1)C(F)(F)F.
What is the InChIKey of ethyl (2R)-2-[4-[(3aR,7aS)-1,3-dioxo-3a,7a-dihydroisoindol-2-yl]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is UAXMDCCBCWAWFA-QWQRMKEZSA-N. The full InChI is InChI=1S/C19H16F3NO5/c1-2-28-17(26)18(27,19(20,21)22)11-7-9-12(10-8-11)23-15(24)13-5-3-4-6-14(13)16(23)25/h3-10,13-14,27H,2H2,1H3/t13-,14+,18-/m1/s1.
What are the key properties of ethyl (2R)-2-[4-[(3aR,7aS)-1,3-dioxo-3a,7a-dihydroisoindol-2-yl]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate?
ethyl (2R)-2-[4-[(3aR,7aS)-1,3-dioxo-3a,7a-dihydroisoindol-2-yl]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 395.33 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[4-[(3aR,7aS)-1,3-dioxo-3a,7a-dihydroisoindol-2-yl]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 7129760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).