methyl (2R)-2-(phenylmethoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylate

C22H22F3NO5 — CID 175098500

IUPACmethyl (2R)-2-(phenylmethoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(COCc2ccccc2)CCCN1C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H22F3NO5/c1-29-20(28)21(15-30-14-16-6-3-2-4-7-16)12-5-13-26(21)19(27)17-8-10-18(11-9-17)31-22(23,24)25/h2-4,6-11H,5,12-15H2,1H3/t21-/m1/s1
InChIKeyAKDFBWUGSIEKFN-OAQYLSRUSA-N
MW437.41 g/mol
LogP3.95
Rot. Bonds7

About methyl (2R)-2-(phenylmethoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylate

methyl (2R)-2-(phenylmethoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylate (PubChem CID 175098500) has the molecular formula C22H22F3NO5 and a molecular weight of 437.41 g/mol. Its IUPAC name is methyl (2R)-2-(phenylmethoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-(phenylmethoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylate
PubChem CID175098500
Molecular FormulaC22H22F3NO5
Molecular Weight437.41 g/mol
Exact Mass437.15
IUPAC Namemethyl (2R)-2-(phenylmethoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(COCc2ccccc2)CCCN1C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H22F3NO5/c1-29-20(28)21(15-30-14-16-6-3-2-4-7-16)12-5-13-26(21)19(27)17-8-10-18(11-9-17)31-22(23,24)25/h2-4,6-11H,5,12-15H2,1H3/t21-/m1/s1
InChIKeyAKDFBWUGSIEKFN-OAQYLSRUSA-N
XLogP3.95
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(phenylmethoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R)-2-(phenylmethoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylate (CID 175098500) is methyl (2R)-2-(phenylmethoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-2-(phenylmethoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R)-2-(phenylmethoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylate is COC(=O)[C@]1(COCc2ccccc2)CCCN1C(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of methyl (2R)-2-(phenylmethoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylate?
The InChIKey is AKDFBWUGSIEKFN-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H22F3NO5/c1-29-20(28)21(15-30-14-16-6-3-2-4-7-16)12-5-13-26(21)19(27)17-8-10-18(11-9-17)31-22(23,24)25/h2-4,6-11H,5,12-15H2,1H3/t21-/m1/s1.
What are the key properties of methyl (2R)-2-(phenylmethoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylate?
methyl (2R)-2-(phenylmethoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylate has a molecular weight of 437.41 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(phenylmethoxymethyl)-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 175098500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).