dimethyl (2R,4S,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate

C15H16F3NO4 — CID 139254788

IUPACdimethyl (2R,4S,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H](C(=O)OC)N[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H16F3NO4/c1-22-13(20)10-7-11(14(21)23-2)19-12(10)8-3-5-9(6-4-8)15(16,17)18/h3-6,10-12,19H,7H2,1-2H3/t10-,11+,12+/m0/s1
InChIKeyKOOFRIAJWXOYCB-QJPTWQEYSA-N
MW331.29 g/mol
LogP2.07
Rot. Bonds3

About dimethyl (2R,4S,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate

dimethyl (2R,4S,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate (PubChem CID 139254788) has the molecular formula C15H16F3NO4 and a molecular weight of 331.29 g/mol. Its IUPAC name is dimethyl (2R,4S,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,4S,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate
PubChem CID139254788
Molecular FormulaC15H16F3NO4
Molecular Weight331.29 g/mol
Exact Mass331.10
IUPAC Namedimethyl (2R,4S,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H](C(=O)OC)N[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H16F3NO4/c1-22-13(20)10-7-11(14(21)23-2)19-12(10)8-3-5-9(6-4-8)15(16,17)18/h3-6,10-12,19H,7H2,1-2H3/t10-,11+,12+/m0/s1
InChIKeyKOOFRIAJWXOYCB-QJPTWQEYSA-N
XLogP2.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl (2S,5R)-5-phenylpyrrolidine-2-carboxylate hydrochloride
CID 66813568
methyl (2S,4R,5R)-4-cyano-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylate
CID 44572225
methyl (2S,4S,5R)-4-cyano-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylate
CID 44573190
diethyl (3R,4R,5S)-5-(2-fluorophenyl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate
CID 135005936
Methyl (5S)-5-phenyl-L-prolinate
CID 11063577
(2S,5S)-Methyl 5-phenylpyrrolidine-2-carboxylate hydrochloride
CID 86767615
4-O-tert-butyl 2-O-methyl (2R,3R,4R,5S)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 101538848
methyl (2R,3S,4R,5R)-4-nitro-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 101554882
methyl (2R,3R,4S,5R)-4-nitro-5-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 101554885
dimethyl (2R,4S,5S)-5-(4-fluorophenyl)pyrrolidine-2,4-dicarboxylate
CID 101797919
methyl (2R,3S,4S,5R)-4-amino-5-(3-methylphenyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134838417
4-O-ethyl 2-O-methyl (2R,3S,4R,5S)-2-methyl-5-phenyl-3-(trifluoromethyl)pyrrolidine-2,4-dicarboxylate
CID 134945187

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,4S,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate?
The IUPAC name of dimethyl (2R,4S,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate (CID 139254788) is dimethyl (2R,4S,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (2R,4S,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for dimethyl (2R,4S,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate is COC(=O)[C@H]1C[C@H](C(=O)OC)N[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of dimethyl (2R,4S,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate?
The InChIKey is KOOFRIAJWXOYCB-QJPTWQEYSA-N. The full InChI is InChI=1S/C15H16F3NO4/c1-22-13(20)10-7-11(14(21)23-2)19-12(10)8-3-5-9(6-4-8)15(16,17)18/h3-6,10-12,19H,7H2,1-2H3/t10-,11+,12+/m0/s1.
What are the key properties of dimethyl (2R,4S,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate?
dimethyl (2R,4S,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate has a molecular weight of 331.29 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,4S,5S)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 139254788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).