methyl (3R)-12-[(2S)-1-methyl-5-[(1S)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl]pyrrolidin-2-yl]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate

C40H53F6NO8 — CID 102595508

IUPACmethyl (3R)-12-[(2S)-1-methyl-5-[(1S)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl]pyrrolidin-2-yl]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate
SMILESCOC(=O)C[C@@H](CCCCCCCCC[C@H]1CCC([C@H](C)OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)N1C)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C40H53F6NO8/c1-28(54-35(49)37(52-4,39(41,42)43)29-19-13-11-14-20-29)33-26-25-31(47(33)2)23-17-9-7-6-8-10-18-24-32(27-34(48)51-3)55-36(50)38(53-5,40(44,45)46)30-21-15-12-16-22-30/h11-16,19-22,28,31-33H,6-10,17-18,23-27H2,1-5H3/t28-,31-,32+,33?,37+,38+/m0/s1
InChIKeyYIJYZJJDIRLSIQ-FYLXTKMOSA-N
MW789.85 g/mol
LogP8.58
Rot. Bonds21

About methyl (3R)-12-[(2S)-1-methyl-5-[(1S)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl]pyrrolidin-2-yl]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate

methyl (3R)-12-[(2S)-1-methyl-5-[(1S)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl]pyrrolidin-2-yl]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate (PubChem CID 102595508) has the molecular formula C40H53F6NO8 and a molecular weight of 789.85 g/mol. Its IUPAC name is methyl (3R)-12-[(2S)-1-methyl-5-[(1S)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl]pyrrolidin-2-yl]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate.

Molecular Properties

Compound Namemethyl (3R)-12-[(2S)-1-methyl-5-[(1S)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl]pyrrolidin-2-yl]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate
PubChem CID102595508
Molecular FormulaC40H53F6NO8
Molecular Weight789.85 g/mol
Exact Mass789.37
IUPAC Namemethyl (3R)-12-[(2S)-1-methyl-5-[(1S)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl]pyrrolidin-2-yl]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate
SMILESCOC(=O)C[C@@H](CCCCCCCCC[C@H]1CCC([C@H](C)OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)N1C)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C40H53F6NO8/c1-28(54-35(49)37(52-4,39(41,42)43)29-19-13-11-14-20-29)33-26-25-31(47(33)2)23-17-9-7-6-8-10-18-24-32(27-34(48)51-3)55-36(50)38(53-5,40(44,45)46)30-21-15-12-16-22-30/h11-16,19-22,28,31-33H,6-10,17-18,23-27H2,1-5H3/t28-,31-,32+,33?,37+,38+/m0/s1
InChIKeyYIJYZJJDIRLSIQ-FYLXTKMOSA-N
XLogP8.58
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.85
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (3R)-12-[(2S)-1-methyl-5-[(1S)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl]pyrrolidin-2-yl]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate with MolForge

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Related Compounds

methyl 11-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate
CID 14496577
methyl (3S)-5-(butylamino)-5-oxo-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate
CID 10836532
methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhexanoate
CID 164888857
(2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-N-[(2S)-13-[(2S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]tridecan-2-yl]propanamide
CID 15341482
(2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-N-[(2R)-13-[(2S)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]pyrrolidin-2-yl]tridecan-2-yl]propanamide
CID 15341483
[(3R,4S)-3-methyldec-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 162538357
[(3S)-6-hydroxy-6-methylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15049032
[(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102428011
methyl (3S,12E)-6-oxo-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydocosa-12,21-dien-10-ynoate
CID 23242129
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
[(3S,5S)-5-hydroxyhexan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15449917
[(4R)-pentadec-1-en-14-yn-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 162539873

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-12-[(2S)-1-methyl-5-[(1S)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl]pyrrolidin-2-yl]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate?
The IUPAC name of methyl (3R)-12-[(2S)-1-methyl-5-[(1S)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl]pyrrolidin-2-yl]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate (CID 102595508) is methyl (3R)-12-[(2S)-1-methyl-5-[(1S)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl]pyrrolidin-2-yl]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate.
What is the SMILES notation for methyl (3R)-12-[(2S)-1-methyl-5-[(1S)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl]pyrrolidin-2-yl]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate?
The canonical SMILES for methyl (3R)-12-[(2S)-1-methyl-5-[(1S)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl]pyrrolidin-2-yl]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate is COC(=O)C[C@@H](CCCCCCCCC[C@H]1CCC([C@H](C)OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)N1C)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl (3R)-12-[(2S)-1-methyl-5-[(1S)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl]pyrrolidin-2-yl]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate?
The InChIKey is YIJYZJJDIRLSIQ-FYLXTKMOSA-N. The full InChI is InChI=1S/C40H53F6NO8/c1-28(54-35(49)37(52-4,39(41,42)43)29-19-13-11-14-20-29)33-26-25-31(47(33)2)23-17-9-7-6-8-10-18-24-32(27-34(48)51-3)55-36(50)38(53-5,40(44,45)46)30-21-15-12-16-22-30/h11-16,19-22,28,31-33H,6-10,17-18,23-27H2,1-5H3/t28-,31-,32+,33?,37+,38+/m0/s1.
What are the key properties of methyl (3R)-12-[(2S)-1-methyl-5-[(1S)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl]pyrrolidin-2-yl]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate?
methyl (3R)-12-[(2S)-1-methyl-5-[(1S)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl]pyrrolidin-2-yl]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate has a molecular weight of 789.85 g/mol, XLogP of 8.58, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-12-[(2S)-1-methyl-5-[(1S)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl]pyrrolidin-2-yl]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate is sourced from PubChem (CID 102595508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).