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

C21H21F3N2O4 — CID 42356613

IUPACmethyl (2S,4R)-1-[(3-hydroxyphenyl)methyl]-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)CN1Cc1cccc(O)c1
InChIInChI=1S/C21H21F3N2O4/c1-30-20(29)18-10-16(12-26(18)11-13-3-2-4-17(27)9-13)25-19(28)14-5-7-15(8-6-14)21(22,23)24/h2-9,16,18,27H,10-12H2,1H3,(H,25,28)/t16-,18+/m1/s1
InChIKeyMFYBFGRKJRZIFU-AEFFLSMTSA-N
MW422.40 g/mol
LogP2.96
Rot. Bonds5

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

methyl (2S,4R)-1-[(3-hydroxyphenyl)methyl]-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate (PubChem CID 42356613) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(3-hydroxyphenyl)methyl]-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(3-hydroxyphenyl)methyl]-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
PubChem CID42356613
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC Namemethyl (2S,4R)-1-[(3-hydroxyphenyl)methyl]-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)CN1Cc1cccc(O)c1
InChIInChI=1S/C21H21F3N2O4/c1-30-20(29)18-10-16(12-26(18)11-13-3-2-4-17(27)9-13)25-19(28)14-5-7-15(8-6-14)21(22,23)24/h2-9,16,18,27H,10-12H2,1H3,(H,25,28)/t16-,18+/m1/s1
InChIKeyMFYBFGRKJRZIFU-AEFFLSMTSA-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

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Related Compounds

methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 118756224
methyl (2S,4R)-4-[(4-pyrazol-1-ylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 26348561
methyl (2S,4R)-4-[(2-phenylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 42190962
methyl (2S,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-2-carboxylate
CID 26325960
methyl (2S,4R)-4-[(4-fluorobenzoyl)amino]-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 118754735
methyl (2S,4R)-4-[(2-methylquinoline-4-carbonyl)amino]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 42247219
methyl (2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]pyrrolidine-2-carboxylate
CID 45169679
methyl (2S,4R)-4-[[3-(4-fluorophenyl)benzoyl]amino]-1-[(3-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 42466926
methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 26356342
methyl (2S,4S)-1-(naphthalen-2-ylmethyl)-4-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 42452004
methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]pyrrolidine-2-carboxylate
CID 26330538
methyl (2S,4R)-4-[[4-(3-fluorophenyl)benzoyl]amino]-1-[(2-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 42463304

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(3-hydroxyphenyl)methyl]-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(3-hydroxyphenyl)methyl]-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate (CID 42356613) is methyl (2S,4R)-1-[(3-hydroxyphenyl)methyl]-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(3-hydroxyphenyl)methyl]-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(3-hydroxyphenyl)methyl]-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)CN1Cc1cccc(O)c1.
What is the InChIKey of methyl (2S,4R)-1-[(3-hydroxyphenyl)methyl]-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate?
The InChIKey is MFYBFGRKJRZIFU-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c1-30-20(29)18-10-16(12-26(18)11-13-3-2-4-17(27)9-13)25-19(28)14-5-7-15(8-6-14)21(22,23)24/h2-9,16,18,27H,10-12H2,1H3,(H,25,28)/t16-,18+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[(3-hydroxyphenyl)methyl]-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[(3-hydroxyphenyl)methyl]-4-[[4-(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,4R)-1-[(3-hydroxyphenyl)methyl]-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 42356613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).