ethyl (3R,4R)-1-benzyl-4-propoxy-4-(trifluoromethyl)pyrrolidine-3-carboxylate

C18H24F3NO3 — CID 10915344

IUPACethyl (3R,4R)-1-benzyl-4-propoxy-4-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESCCCO[C@@]1(C(F)(F)F)CN(Cc2ccccc2)C[C@H]1C(=O)OCC
InChIInChI=1S/C18H24F3NO3/c1-3-10-25-17(18(19,20)21)13-22(11-14-8-6-5-7-9-14)12-15(17)16(23)24-4-2/h5-9,15H,3-4,10-13H2,1-2H3/t15-,17-/m0/s1
InChIKeyWQHGYOBRGTWPTF-RDJZCZTQSA-N
MW359.39 g/mol
LogP3.41
Rot. Bonds7

About ethyl (3R,4R)-1-benzyl-4-propoxy-4-(trifluoromethyl)pyrrolidine-3-carboxylate

ethyl (3R,4R)-1-benzyl-4-propoxy-4-(trifluoromethyl)pyrrolidine-3-carboxylate (PubChem CID 10915344) has the molecular formula C18H24F3NO3 and a molecular weight of 359.39 g/mol. Its IUPAC name is ethyl (3R,4R)-1-benzyl-4-propoxy-4-(trifluoromethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-1-benzyl-4-propoxy-4-(trifluoromethyl)pyrrolidine-3-carboxylate
PubChem CID10915344
Molecular FormulaC18H24F3NO3
Molecular Weight359.39 g/mol
Exact Mass359.17
IUPAC Nameethyl (3R,4R)-1-benzyl-4-propoxy-4-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESCCCO[C@@]1(C(F)(F)F)CN(Cc2ccccc2)C[C@H]1C(=O)OCC
InChIInChI=1S/C18H24F3NO3/c1-3-10-25-17(18(19,20)21)13-22(11-14-8-6-5-7-9-14)12-15(17)16(23)24-4-2/h5-9,15H,3-4,10-13H2,1-2H3/t15-,17-/m0/s1
InChIKeyWQHGYOBRGTWPTF-RDJZCZTQSA-N
XLogP3.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 1-benzylpyrrolidine-3-carboxylate
CID 4610751
1-Benzyl-4-methyl-pyrrolidine-3-carboxylic acid methyl ester
CID 6558973
ethyl (3S)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 73349672
(3S,4R)-Ethyl 1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 73354189
Ethyl 1-benzylpyrrolidine-3-carboxylate
CID 11622765
Ethyl 1-benzyl-4-oxopyrrolidine-3-carboxylate
CID 274831
(3S,4S)-Ethyl 1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 11066560
Methyl 1-benzyl-3-fluoropyrrolidine-3-carboxylate
CID 71247172
Methyl 1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 58884968
Tert-butyl 1-benzyl-3-fluoro-2-oxopyrrolidine-3-carboxylate
CID 16099631
cis-Ethyl 1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 122129677
ethyl (3R,4S)-4-acetyloxy-1-benzyl-3-fluoropyrrolidine-3-carboxylate
CID 134848585

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-1-benzyl-4-propoxy-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R,4R)-1-benzyl-4-propoxy-4-(trifluoromethyl)pyrrolidine-3-carboxylate (CID 10915344) is ethyl (3R,4R)-1-benzyl-4-propoxy-4-(trifluoromethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-1-benzyl-4-propoxy-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R,4R)-1-benzyl-4-propoxy-4-(trifluoromethyl)pyrrolidine-3-carboxylate is CCCO[C@@]1(C(F)(F)F)CN(Cc2ccccc2)C[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (3R,4R)-1-benzyl-4-propoxy-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
The InChIKey is WQHGYOBRGTWPTF-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H24F3NO3/c1-3-10-25-17(18(19,20)21)13-22(11-14-8-6-5-7-9-14)12-15(17)16(23)24-4-2/h5-9,15H,3-4,10-13H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of ethyl (3R,4R)-1-benzyl-4-propoxy-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
ethyl (3R,4R)-1-benzyl-4-propoxy-4-(trifluoromethyl)pyrrolidine-3-carboxylate has a molecular weight of 359.39 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-1-benzyl-4-propoxy-4-(trifluoromethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 10915344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).