ethyl (2S,4R,5R)-4-benzyl-5-butyl-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)pyrrolidine-2-carboxylate

C28H34F3NO4 — CID 10436205

IUPACethyl (2S,4R,5R)-4-benzyl-5-butyl-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)pyrrolidine-2-carboxylate
SMILESCCCC[C@@H]1[C@H](Cc2ccccc2)C[C@@H](C(=O)OCC)N1C(=O)C(OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C28H34F3NO4/c1-4-6-17-23-21(18-20-13-9-7-10-14-20)19-24(25(33)36-5-2)32(23)26(34)27(35-3,28(29,30)31)22-15-11-8-12-16-22/h7-16,21,23-24H,4-6,17-19H2,1-3H3/t21-,23-,24+,27?/m1/s1
InChIKeyWAWRVQZVXWDYML-KRUOVEJVSA-N
MW505.58 g/mol
LogP5.67
Rot. Bonds10

About ethyl (2S,4R,5R)-4-benzyl-5-butyl-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)pyrrolidine-2-carboxylate

ethyl (2S,4R,5R)-4-benzyl-5-butyl-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)pyrrolidine-2-carboxylate (PubChem CID 10436205) has the molecular formula C28H34F3NO4 and a molecular weight of 505.58 g/mol. Its IUPAC name is ethyl (2S,4R,5R)-4-benzyl-5-butyl-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4R,5R)-4-benzyl-5-butyl-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)pyrrolidine-2-carboxylate
PubChem CID10436205
Molecular FormulaC28H34F3NO4
Molecular Weight505.58 g/mol
Exact Mass505.24
IUPAC Nameethyl (2S,4R,5R)-4-benzyl-5-butyl-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)pyrrolidine-2-carboxylate
SMILESCCCC[C@@H]1[C@H](Cc2ccccc2)C[C@@H](C(=O)OCC)N1C(=O)C(OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C28H34F3NO4/c1-4-6-17-23-21(18-20-13-9-7-10-14-20)19-24(25(33)36-5-2)32(23)26(34)27(35-3,28(29,30)31)22-15-11-8-12-16-22/h7-16,21,23-24H,4-6,17-19H2,1-3H3/t21-,23-,24+,27?/m1/s1
InChIKeyWAWRVQZVXWDYML-KRUOVEJVSA-N
XLogP5.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]pyrrolidine-1,2-dicarboxylate
CID 10940880
ethyl 2-[(2S,6S)-6-methyl-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidin-2-yl]acetate
CID 11795312
(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one
CID 10806236
ethyl (3R,4R)-1-benzyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]piperidine-4-carboxylate
CID 102513130
ethyl (2S,4S)-1-benzyl-4-butylpyrrolidine-2-carboxylate
CID 23248596
(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 67717201
(2R)-1-[(1R,9R,13R)-13-butyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one
CID 10095045
methyl (1R,2R,3S,5S)-3-benzoyloxy-8-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10815417
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
(5S,8R)-5,8-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]dodec-6-ynoic acid
CID 24800546
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R,5R)-4-benzyl-5-butyl-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,4R,5R)-4-benzyl-5-butyl-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)pyrrolidine-2-carboxylate (CID 10436205) is ethyl (2S,4R,5R)-4-benzyl-5-butyl-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,4R,5R)-4-benzyl-5-butyl-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,4R,5R)-4-benzyl-5-butyl-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)pyrrolidine-2-carboxylate is CCCC[C@@H]1[C@H](Cc2ccccc2)C[C@@H](C(=O)OCC)N1C(=O)C(OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (2S,4R,5R)-4-benzyl-5-butyl-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)pyrrolidine-2-carboxylate?
The InChIKey is WAWRVQZVXWDYML-KRUOVEJVSA-N. The full InChI is InChI=1S/C28H34F3NO4/c1-4-6-17-23-21(18-20-13-9-7-10-14-20)19-24(25(33)36-5-2)32(23)26(34)27(35-3,28(29,30)31)22-15-11-8-12-16-22/h7-16,21,23-24H,4-6,17-19H2,1-3H3/t21-,23-,24+,27?/m1/s1.
What are the key properties of ethyl (2S,4R,5R)-4-benzyl-5-butyl-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)pyrrolidine-2-carboxylate?
ethyl (2S,4R,5R)-4-benzyl-5-butyl-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)pyrrolidine-2-carboxylate has a molecular weight of 505.58 g/mol, XLogP of 5.67, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R,5R)-4-benzyl-5-butyl-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 10436205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).