methyl (2R,3R)-5-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrole-2-carboxylate

C19H16F3NO2 — CID 132539187

IUPACmethyl (2R,3R)-5-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCOC(=O)[C@@H]1N=C(c2ccccc2)C[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3NO2/c1-25-18(24)17-15(11-16(23-17)13-5-3-2-4-6-13)12-7-9-14(10-8-12)19(20,21)22/h2-10,15,17H,11H2,1H3/t15-,17-/m1/s1
InChIKeyAKLMJXMCNXMKNP-NVXWUHKLSA-N
MW347.34 g/mol
LogP4.22
Rot. Bonds3

About methyl (2R,3R)-5-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrole-2-carboxylate

methyl (2R,3R)-5-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrole-2-carboxylate (PubChem CID 132539187) has the molecular formula C19H16F3NO2 and a molecular weight of 347.34 g/mol. Its IUPAC name is methyl (2R,3R)-5-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-5-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrole-2-carboxylate
PubChem CID132539187
Molecular FormulaC19H16F3NO2
Molecular Weight347.34 g/mol
Exact Mass347.11
IUPAC Namemethyl (2R,3R)-5-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCOC(=O)[C@@H]1N=C(c2ccccc2)C[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3NO2/c1-25-18(24)17-15(11-16(23-17)13-5-3-2-4-6-13)12-7-9-14(10-8-12)19(20,21)22/h2-10,15,17H,11H2,1H3/t15-,17-/m1/s1
InChIKeyAKLMJXMCNXMKNP-NVXWUHKLSA-N
XLogP4.22
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R,3R)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 132539188
methyl (2R,3R)-5-(4-fluorophenyl)-3-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 132539190
tert-butyl (2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 138979616
methyl (3S,4S)-1-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 142488724
dimethyl 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylate
CID 164907235
methyl (2R,5R)-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate
CID 96530379
methyl (2S,5S)-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate
CID 96530381
methyl (2S,5R)-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate
CID 96530377
(3R,4S)-N-(2-phenylpropan-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46214606
methoxymethylazanide;2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 159697418
methyl 3-benzoyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate
CID 42729596
methyl (2S,4R)-4-[(2-phenylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 42190962

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-5-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrole-2-carboxylate?
The IUPAC name of methyl (2R,3R)-5-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrole-2-carboxylate (CID 132539187) is methyl (2R,3R)-5-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl (2R,3R)-5-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrole-2-carboxylate?
The canonical SMILES for methyl (2R,3R)-5-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrole-2-carboxylate is COC(=O)[C@@H]1N=C(c2ccccc2)C[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (2R,3R)-5-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrole-2-carboxylate?
The InChIKey is AKLMJXMCNXMKNP-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H16F3NO2/c1-25-18(24)17-15(11-16(23-17)13-5-3-2-4-6-13)12-7-9-14(10-8-12)19(20,21)22/h2-10,15,17H,11H2,1H3/t15-,17-/m1/s1.
What are the key properties of methyl (2R,3R)-5-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrole-2-carboxylate?
methyl (2R,3R)-5-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrole-2-carboxylate has a molecular weight of 347.34 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-5-phenyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrole-2-carboxylate is sourced from PubChem (CID 132539187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).