methyl (2S,4S)-1-[(3-hydroxyphenyl)methyl]-4-[[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate

C21H21F3N2O4 — CID 42191451

IUPACmethyl (2S,4S)-1-[(3-hydroxyphenyl)methyl]-4-[[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2C(F)(F)F)CN1Cc1cccc(O)c1
InChIInChI=1S/C21H21F3N2O4/c1-30-20(29)18-10-14(12-26(18)11-13-5-4-6-15(27)9-13)25-19(28)16-7-2-3-8-17(16)21(22,23)24/h2-9,14,18,27H,10-12H2,1H3,(H,25,28)/t14-,18-/m0/s1
InChIKeyCAVHOIWRKFGQEJ-KSSFIOAISA-N
MW422.40 g/mol
LogP2.96
Rot. Bonds5

About methyl (2S,4S)-1-[(3-hydroxyphenyl)methyl]-4-[[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate

methyl (2S,4S)-1-[(3-hydroxyphenyl)methyl]-4-[[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate (PubChem CID 42191451) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is methyl (2S,4S)-1-[(3-hydroxyphenyl)methyl]-4-[[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-[(3-hydroxyphenyl)methyl]-4-[[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
PubChem CID42191451
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC Namemethyl (2S,4S)-1-[(3-hydroxyphenyl)methyl]-4-[[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2C(F)(F)F)CN1Cc1cccc(O)c1
InChIInChI=1S/C21H21F3N2O4/c1-30-20(29)18-10-14(12-26(18)11-13-5-4-6-15(27)9-13)25-19(28)16-7-2-3-8-17(16)21(22,23)24/h2-9,14,18,27H,10-12H2,1H3,(H,25,28)/t14-,18-/m0/s1
InChIKeyCAVHOIWRKFGQEJ-KSSFIOAISA-N
XLogP2.96
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S,4S)-1-[(3-hydroxyphenyl)methyl]-4-[[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-[(3-hydroxyphenyl)methyl]-4-[[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-[(3-hydroxyphenyl)methyl]-4-[[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate (CID 42191451) is methyl (2S,4S)-1-[(3-hydroxyphenyl)methyl]-4-[[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-[(3-hydroxyphenyl)methyl]-4-[[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-[(3-hydroxyphenyl)methyl]-4-[[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2C(F)(F)F)CN1Cc1cccc(O)c1.
What is the InChIKey of methyl (2S,4S)-1-[(3-hydroxyphenyl)methyl]-4-[[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate?
The InChIKey is CAVHOIWRKFGQEJ-KSSFIOAISA-N. The full InChI is InChI=1S/C21H21F3N2O4/c1-30-20(29)18-10-14(12-26(18)11-13-5-4-6-15(27)9-13)25-19(28)16-7-2-3-8-17(16)21(22,23)24/h2-9,14,18,27H,10-12H2,1H3,(H,25,28)/t14-,18-/m0/s1.
What are the key properties of methyl (2S,4S)-1-[(3-hydroxyphenyl)methyl]-4-[[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate?
methyl (2S,4S)-1-[(3-hydroxyphenyl)methyl]-4-[[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate has a molecular weight of 422.40 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-[(3-hydroxyphenyl)methyl]-4-[[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 42191451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).