2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1,2-dicarboxylate

C32H40F3NO6 — CID 140857507

IUPAC2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1,2-dicarboxylate
SMILESC=CCOC(=O)N1[C@H](C(=O)OCC)[C@@H](C(C)(C)C)[C@H](OCc2ccc(C(F)(F)F)cc2OC)[C@@H]1c1ccccc1CC
InChIInChI=1S/C32H40F3NO6/c1-8-17-41-30(38)36-26(23-14-12-11-13-20(23)9-2)28(25(31(4,5)6)27(36)29(37)40-10-3)42-19-21-15-16-22(32(33,34)35)18-24(21)39-7/h8,11-16,18,25-28H,1,9-10,17,19H2,2-7H3/t25-,26+,27+,28+/m1/s1
InChIKeyUTFHJUTUJKWARA-UNFRKHOWSA-N
MW591.67 g/mol
LogP7.14
Rot. Bonds10

About 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1,2-dicarboxylate

2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1,2-dicarboxylate (PubChem CID 140857507) has the molecular formula C32H40F3NO6 and a molecular weight of 591.67 g/mol. Its IUPAC name is 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1,2-dicarboxylate
PubChem CID140857507
Molecular FormulaC32H40F3NO6
Molecular Weight591.67 g/mol
Exact Mass591.28
IUPAC Name2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1,2-dicarboxylate
SMILESC=CCOC(=O)N1[C@H](C(=O)OCC)[C@@H](C(C)(C)C)[C@H](OCc2ccc(C(F)(F)F)cc2OC)[C@@H]1c1ccccc1CC
InChIInChI=1S/C32H40F3NO6/c1-8-17-41-30(38)36-26(23-14-12-11-13-20(23)9-2)28(25(31(4,5)6)27(36)29(37)40-10-3)42-19-21-15-16-22(32(33,34)35)18-24(21)39-7/h8,11-16,18,25-28H,1,9-10,17,19H2,2-7H3/t25-,26+,27+,28+/m1/s1
InChIKeyUTFHJUTUJKWARA-UNFRKHOWSA-N
XLogP7.14
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.67
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-tert-butylphenyl)-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]pyrrolidine-1,2-dicarboxylate
CID 140857595
ethyl (2S,3R,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methoxy]-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 140857547
2-O-ethyl 1-O-prop-2-enyl (2S,3R,4R,5S)-3-tert-butyl-4-[(5-cyclobutyl-2-methoxy-3-pyridinyl)methoxy]-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-1,2-dicarboxylate
CID 140857463
2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-1,2-dicarboxylate
CID 140857910
(2R,3S,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methoxyphenyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]pyrrolidine-2-carboxylic acid
CID 140857913
ethyl 3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenyl-1-[(2S)-2-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 154016087
2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(3-chloro-2-methylphenyl)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 140857475
(2S,3R,4R,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-1-propan-2-yloxycarbonyl-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid
CID 140857709
(2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-1-propan-2-yloxycarbonyl-5-(2-propan-2-yloxy-3-pyridinyl)pyrrolidine-2-carboxylic acid
CID 140857695
ethyl (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-1-[(1R)-3-oxocyclohexanecarbonyl]-5-phenylpyrrolidine-2-carboxylate
CID 140859006
(2R,3S,4R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]-5-phenylpyrrolidine-2-carboxylic acid
CID 156529199
(2S,3R,4S,5S)-5-(2-bromophenyl)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
CID 140857805

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1,2-dicarboxylate (CID 140857507) is 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1,2-dicarboxylate is C=CCOC(=O)N1[C@H](C(=O)OCC)[C@@H](C(C)(C)C)[C@H](OCc2ccc(C(F)(F)F)cc2OC)[C@@H]1c1ccccc1CC.
What is the InChIKey of 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1,2-dicarboxylate?
The InChIKey is UTFHJUTUJKWARA-UNFRKHOWSA-N. The full InChI is InChI=1S/C32H40F3NO6/c1-8-17-41-30(38)36-26(23-14-12-11-13-20(23)9-2)28(25(31(4,5)6)27(36)29(37)40-10-3)42-19-21-15-16-22(32(33,34)35)18-24(21)39-7/h8,11-16,18,25-28H,1,9-10,17,19H2,2-7H3/t25-,26+,27+,28+/m1/s1.
What are the key properties of 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1,2-dicarboxylate?
2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1,2-dicarboxylate has a molecular weight of 591.67 g/mol, XLogP of 7.14, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 1-O-prop-2-enyl (2S,3R,4S,5S)-3-tert-butyl-5-(2-ethylphenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 140857507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).