ethyl 2-[3-oxo-5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-1H-isoindol-2-yl]acetate

C23H22F3N3O6 — CID 126483218

IUPACethyl 2-[3-oxo-5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-1H-isoindol-2-yl]acetate
SMILESCCOC(=O)CN1Cc2ccc(N3CC[C@@H](Oc4ccc(OCC(F)(F)F)nc4)C3=O)cc2C1=O
InChIInChI=1S/C23H22F3N3O6/c1-2-33-20(30)12-28-11-14-3-4-15(9-17(14)21(28)31)29-8-7-18(22(29)32)35-16-5-6-19(27-10-16)34-13-23(24,25)26/h3-6,9-10,18H,2,7-8,11-13H2,1H3/t18-/m1/s1
InChIKeyNXZOLNZROIUEFW-GOSISDBHSA-N
MW493.44 g/mol
LogP2.73
Rot. Bonds8

About ethyl 2-[3-oxo-5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-1H-isoindol-2-yl]acetate

ethyl 2-[3-oxo-5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-1H-isoindol-2-yl]acetate (PubChem CID 126483218) has the molecular formula C23H22F3N3O6 and a molecular weight of 493.44 g/mol. Its IUPAC name is ethyl 2-[3-oxo-5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-1H-isoindol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-oxo-5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-1H-isoindol-2-yl]acetate
PubChem CID126483218
Molecular FormulaC23H22F3N3O6
Molecular Weight493.44 g/mol
Exact Mass493.15
IUPAC Nameethyl 2-[3-oxo-5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-1H-isoindol-2-yl]acetate
SMILESCCOC(=O)CN1Cc2ccc(N3CC[C@@H](Oc4ccc(OCC(F)(F)F)nc4)C3=O)cc2C1=O
InChIInChI=1S/C23H22F3N3O6/c1-2-33-20(30)12-28-11-14-3-4-15(9-17(14)21(28)31)29-8-7-18(22(29)32)35-16-5-6-19(27-10-16)34-13-23(24,25)26/h3-6,9-10,18H,2,7-8,11-13H2,1H3/t18-/m1/s1
InChIKeyNXZOLNZROIUEFW-GOSISDBHSA-N
XLogP2.73
TPSA98.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[3-oxo-5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-1H-isoindol-2-yl]acetate with MolForge

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Related Compounds

N,N-dimethyl-2-[3-oxo-5-[2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-1H-isoindol-2-yl]acetamide
CID 123393220
2-[5-[(3R)-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]acetic acid
CID 118418381
2-[5-[3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-hydroxyethyl)-N-methylacetamide
CID 123440471
6-[(3R)-3-[(6-ethoxy-3-pyridinyl)oxy]-2-oxopyrrolidin-1-yl]-4-fluoro-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3H-isoindol-1-one
CID 118418279
1-[5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylic acid
CID 135306694
ethyl 3-[2-chloro-5-[(3R)-1-[2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-1H-isoindol-5-yl]-2-oxopyrrolidin-3-yl]oxyphenyl]propanoate
CID 118418394
6-[(3R)-3-[[6-(2-cyclopropylethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]-4-fluoro-2-(2-oxobutyl)-3H-isoindol-1-one
CID 135190929
1-[5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxamide
CID 135306629
N,N-dimethyl-2-[3-[5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]pyrimidin-2-yl]cyclobutyl]acetamide
CID 167004104
N,N-diethyl-2-[7-fluoro-3-oxo-5-[(3R)-2-oxo-3-[(6-propoxy-3-pyridinyl)oxy]pyrrolidin-1-yl]-1H-isoindol-2-yl]acetamide
CID 135191088
2-[3-[(3R)-3-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]-2-oxopyrrolidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide
CID 118418329
N,N-dimethyl-2-[5-[(3R)-3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]-2-oxopyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]acetamide
CID 118418360

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-oxo-5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-1H-isoindol-2-yl]acetate?
The IUPAC name of ethyl 2-[3-oxo-5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-1H-isoindol-2-yl]acetate (CID 126483218) is ethyl 2-[3-oxo-5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-1H-isoindol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[3-oxo-5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-1H-isoindol-2-yl]acetate?
The canonical SMILES for ethyl 2-[3-oxo-5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-1H-isoindol-2-yl]acetate is CCOC(=O)CN1Cc2ccc(N3CC[C@@H](Oc4ccc(OCC(F)(F)F)nc4)C3=O)cc2C1=O.
What is the InChIKey of ethyl 2-[3-oxo-5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-1H-isoindol-2-yl]acetate?
The InChIKey is NXZOLNZROIUEFW-GOSISDBHSA-N. The full InChI is InChI=1S/C23H22F3N3O6/c1-2-33-20(30)12-28-11-14-3-4-15(9-17(14)21(28)31)29-8-7-18(22(29)32)35-16-5-6-19(27-10-16)34-13-23(24,25)26/h3-6,9-10,18H,2,7-8,11-13H2,1H3/t18-/m1/s1.
What are the key properties of ethyl 2-[3-oxo-5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-1H-isoindol-2-yl]acetate?
ethyl 2-[3-oxo-5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-1H-isoindol-2-yl]acetate has a molecular weight of 493.44 g/mol, XLogP of 2.73, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-oxo-5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-1H-isoindol-2-yl]acetate is sourced from PubChem (CID 126483218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).