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

C22H24F3NO3 — CID 170432851

IUPACmethyl 2-methyl-3-phenyl-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate
SMILESCOC(=O)C(C)C(c1ccccc1)N1CCCC1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H24F3NO3/c1-15(21(27)28-2)20(17-7-4-3-5-8-17)26-14-6-9-19(26)16-10-12-18(13-11-16)29-22(23,24)25/h3-5,7-8,10-13,15,19-20H,6,9,14H2,1-2H3
InChIKeyFYHXXHFRHKGUMI-UHFFFAOYSA-N
MW407.43 g/mol
LogP5.27
Rot. Bonds6

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

methyl 2-methyl-3-phenyl-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate (PubChem CID 170432851) has the molecular formula C22H24F3NO3 and a molecular weight of 407.43 g/mol. Its IUPAC name is methyl 2-methyl-3-phenyl-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-phenyl-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate
PubChem CID170432851
Molecular FormulaC22H24F3NO3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Namemethyl 2-methyl-3-phenyl-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate
SMILESCOC(=O)C(C)C(c1ccccc1)N1CCCC1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H24F3NO3/c1-15(21(27)28-2)20(17-7-4-3-5-8-17)26-14-6-9-19(26)16-10-12-18(13-11-16)29-22(23,24)25/h3-5,7-8,10-13,15,19-20H,6,9,14H2,1-2H3
InChIKeyFYHXXHFRHKGUMI-UHFFFAOYSA-N
XLogP5.27
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.43
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-phenyl-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate?
The IUPAC name of methyl 2-methyl-3-phenyl-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate (CID 170432851) is methyl 2-methyl-3-phenyl-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate.
What is the SMILES notation for methyl 2-methyl-3-phenyl-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate?
The canonical SMILES for methyl 2-methyl-3-phenyl-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate is COC(=O)C(C)C(c1ccccc1)N1CCCC1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of methyl 2-methyl-3-phenyl-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate?
The InChIKey is FYHXXHFRHKGUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO3/c1-15(21(27)28-2)20(17-7-4-3-5-8-17)26-14-6-9-19(26)16-10-12-18(13-11-16)29-22(23,24)25/h3-5,7-8,10-13,15,19-20H,6,9,14H2,1-2H3.
What are the key properties of methyl 2-methyl-3-phenyl-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate?
methyl 2-methyl-3-phenyl-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate has a molecular weight of 407.43 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-phenyl-3-[2-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]propanoate is sourced from PubChem (CID 170432851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).