[(2S,3R)-2-benzyl-1-methyl-5-oxopyrrolidin-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C22H22F3NO4 — CID 10454853

IUPAC[(2S,3R)-2-benzyl-1-methyl-5-oxopyrrolidin-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@@H]1CC(=O)N(C)[C@H]1Cc1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H22F3NO4/c1-26-17(13-15-9-5-3-6-10-15)18(14-19(26)27)30-20(28)21(29-2,22(23,24)25)16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3/t17-,18+,21-/m0/s1
InChIKeyRRSAAPZLFIIKTM-UEXGIBASSA-N
MW421.42 g/mol
LogP3.48
Rot. Bonds6

About [(2S,3R)-2-benzyl-1-methyl-5-oxopyrrolidin-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2S,3R)-2-benzyl-1-methyl-5-oxopyrrolidin-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10454853) has the molecular formula C22H22F3NO4 and a molecular weight of 421.42 g/mol. Its IUPAC name is [(2S,3R)-2-benzyl-1-methyl-5-oxopyrrolidin-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2S,3R)-2-benzyl-1-methyl-5-oxopyrrolidin-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID10454853
Molecular FormulaC22H22F3NO4
Molecular Weight421.42 g/mol
Exact Mass421.15
IUPAC Name[(2S,3R)-2-benzyl-1-methyl-5-oxopyrrolidin-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@](C(=O)O[C@@H]1CC(=O)N(C)[C@H]1Cc1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H22F3NO4/c1-26-17(13-15-9-5-3-6-10-15)18(14-19(26)27)30-20(28)21(29-2,22(23,24)25)16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3/t17-,18+,21-/m0/s1
InChIKeyRRSAAPZLFIIKTM-UEXGIBASSA-N
XLogP3.48
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(1-Fluoropropan-2-yl)pyrrolidin-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 44360507
(1-Methylpyrrolidin-2-yl)methyl 2-ethoxy-2,2-diphenylacetate;hydrobromide
CID 44522998
(1-Methylpyrrolidin-2-yl)methyl butoxy(diphenyl)acetate--hydrogen chloride (1/1)
CID 44523072
(1-Propan-2-ylpyrrolidin-2-yl)methyl 2-ethoxy-2,2-diphenylacetate;hydrobromide
CID 44523100
2-(1-Methylpyrrolidin-2-yl)ethyl 2-methoxy-2,2-diphenylacetate;hydrochloride
CID 44523146
(2S,5R,8S,11R,14S,17R,20S,23R)-7,11,13,19-tetramethyl-2,8,14,20-tetrakis(2-methylpropyl)-5,17-diphenyl-4,10,16,22-tetraoxa-1,7,13,19-tetrazabicyclo[21.2.1]hexacosane-3,6,9,12,15,18,21,26-octone
CID 44305276
7-O-tert-butyl 1-O-methyl (1S,2S,4R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
CID 11785060
(4S)-3-[(2R)-4-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15238249
(4R,5S)-3-[(2R)-2-fluoro-2-phenylacetyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 15402825
(1S,2R,6R,8R)-7,7-difluoro-6-methyl-1,2-bis(phenylmethoxy)-2,5,6,8-tetrahydro-1H-pyrrolizin-3-one
CID 71505448
(1S,2R,7S,8aR)-8,8-difluoro-7-methyl-1,2-bis(phenylmethoxy)-1,2,5,6,7,8a-hexahydroindolizin-3-one
CID 71506137
(1S,2R,7S,8aS)-8,8-difluoro-7-methyl-1,2-bis(phenylmethoxy)-1,2,5,6,7,8a-hexahydroindolizin-3-one
CID 71506138

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-benzyl-1-methyl-5-oxopyrrolidin-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2S,3R)-2-benzyl-1-methyl-5-oxopyrrolidin-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10454853) is [(2S,3R)-2-benzyl-1-methyl-5-oxopyrrolidin-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2S,3R)-2-benzyl-1-methyl-5-oxopyrrolidin-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2S,3R)-2-benzyl-1-methyl-5-oxopyrrolidin-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@](C(=O)O[C@@H]1CC(=O)N(C)[C@H]1Cc1ccccc1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2S,3R)-2-benzyl-1-methyl-5-oxopyrrolidin-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is RRSAAPZLFIIKTM-UEXGIBASSA-N. The full InChI is InChI=1S/C22H22F3NO4/c1-26-17(13-15-9-5-3-6-10-15)18(14-19(26)27)30-20(28)21(29-2,22(23,24)25)16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3/t17-,18+,21-/m0/s1.
What are the key properties of [(2S,3R)-2-benzyl-1-methyl-5-oxopyrrolidin-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2S,3R)-2-benzyl-1-methyl-5-oxopyrrolidin-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 421.42 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-benzyl-1-methyl-5-oxopyrrolidin-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10454853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).