ethyl 3-(4-methylphenyl)-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate

C23H26F3NO3 — CID 170431780

IUPACethyl 3-(4-methylphenyl)-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)cc1)N1CCCC1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H26F3NO3/c1-3-29-22(28)15-21(18-8-6-16(2)7-9-18)27-14-4-5-20(27)17-10-12-19(13-11-17)30-23(24,25)26/h6-13,20-21H,3-5,14-15H2,1-2H3
InChIKeyWLGXJALYANDCIJ-UHFFFAOYSA-N
MW421.46 g/mol
LogP5.73
Rot. Bonds7

About ethyl 3-(4-methylphenyl)-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate

ethyl 3-(4-methylphenyl)-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate (PubChem CID 170431780) has the molecular formula C23H26F3NO3 and a molecular weight of 421.46 g/mol. Its IUPAC name is ethyl 3-(4-methylphenyl)-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-methylphenyl)-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate
PubChem CID170431780
Molecular FormulaC23H26F3NO3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Nameethyl 3-(4-methylphenyl)-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)cc1)N1CCCC1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H26F3NO3/c1-3-29-22(28)15-21(18-8-6-16(2)7-9-18)27-14-4-5-20(27)17-10-12-19(13-11-17)30-23(24,25)26/h6-13,20-21H,3-5,14-15H2,1-2H3
InChIKeyWLGXJALYANDCIJ-UHFFFAOYSA-N
XLogP5.73
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylphenyl)-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate?
The IUPAC name of ethyl 3-(4-methylphenyl)-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate (CID 170431780) is ethyl 3-(4-methylphenyl)-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-(4-methylphenyl)-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate?
The canonical SMILES for ethyl 3-(4-methylphenyl)-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate is CCOC(=O)CC(c1ccc(C)cc1)N1CCCC1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethyl 3-(4-methylphenyl)-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate?
The InChIKey is WLGXJALYANDCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO3/c1-3-29-22(28)15-21(18-8-6-16(2)7-9-18)27-14-4-5-20(27)17-10-12-19(13-11-17)30-23(24,25)26/h6-13,20-21H,3-5,14-15H2,1-2H3.
What are the key properties of ethyl 3-(4-methylphenyl)-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate?
ethyl 3-(4-methylphenyl)-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate has a molecular weight of 421.46 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylphenyl)-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate is sourced from PubChem (CID 170431780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).