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

C15H16F3NO4 — CID 139254788

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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