methyl (2R,3R,4S,5S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylate

C22H25F3N2O4 — CID 15454897

IUPACmethyl (2R,3R,4S,5S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H](NCc2cc(OC(F)(F)F)ccc2OC)[C@H](c2ccccc2)N[C@@H]1C
InChIInChI=1S/C22H25F3N2O4/c1-13-18(21(28)30-3)20(19(27-13)14-7-5-4-6-8-14)26-12-15-11-16(31-22(23,24)25)9-10-17(15)29-2/h4-11,13,18-20,26-27H,12H2,1-3H3/t13-,18-,19+,20+/m1/s1
InChIKeyHUYWQRPRIPJREG-YFMMTPMMSA-N
MW438.45 g/mol
LogP3.57
Rot. Bonds7

About methyl (2R,3R,4S,5S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylate

methyl (2R,3R,4S,5S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylate (PubChem CID 15454897) has the molecular formula C22H25F3N2O4 and a molecular weight of 438.45 g/mol. Its IUPAC name is methyl (2R,3R,4S,5S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4S,5S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylate
PubChem CID15454897
Molecular FormulaC22H25F3N2O4
Molecular Weight438.45 g/mol
Exact Mass438.18
IUPAC Namemethyl (2R,3R,4S,5S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H](NCc2cc(OC(F)(F)F)ccc2OC)[C@H](c2ccccc2)N[C@@H]1C
InChIInChI=1S/C22H25F3N2O4/c1-13-18(21(28)30-3)20(19(27-13)14-7-5-4-6-8-14)26-12-15-11-16(31-22(23,24)25)9-10-17(15)29-2/h4-11,13,18-20,26-27H,12H2,1-3H3/t13-,18-,19+,20+/m1/s1
InChIKeyHUYWQRPRIPJREG-YFMMTPMMSA-N
XLogP3.57
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2R,3R,4S,5S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylate with MolForge

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Related Compounds

4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid
CID 70301789
N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-3-phenyl-2-azabicyclo[3.2.1]octan-4-amine
CID 18982919
N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-8-methyl-3-phenyl-2-azabicyclo[3.3.1]nonan-4-amine
CID 18982909
(2R,3S,4S)-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid;dihydrochloride
CID 67802463
(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 15228060
(5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-2,4-dione
CID 154572821
(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 67677445
N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-3-phenylbicyclo[2.2.1]heptan-2-amine
CID 139699820
methyl 2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetate
CID 170997187
1-O-benzyl 3-O-methyl (3R,5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-1,3-dicarboxylate
CID 57122200
(3S,4R)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride
CID 69056577
2-[5-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]pyrrolidin-3-yl]ethanol
CID 19974855

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S,5S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (2R,3R,4S,5S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylate (CID 15454897) is methyl (2R,3R,4S,5S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (2R,3R,4S,5S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (2R,3R,4S,5S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylate is COC(=O)[C@H]1[C@H](NCc2cc(OC(F)(F)F)ccc2OC)[C@H](c2ccccc2)N[C@@H]1C.
What is the InChIKey of methyl (2R,3R,4S,5S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylate?
The InChIKey is HUYWQRPRIPJREG-YFMMTPMMSA-N. The full InChI is InChI=1S/C22H25F3N2O4/c1-13-18(21(28)30-3)20(19(27-13)14-7-5-4-6-8-14)26-12-15-11-16(31-22(23,24)25)9-10-17(15)29-2/h4-11,13,18-20,26-27H,12H2,1-3H3/t13-,18-,19+,20+/m1/s1.
What are the key properties of methyl (2R,3R,4S,5S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylate?
methyl (2R,3R,4S,5S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylate has a molecular weight of 438.45 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S,5S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 15454897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).