1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(2,3,4-trifluorophenyl)pyrrolidine-1,2-dicarboxylate

C18H22F3NO4 — CID 67459980

IUPAC1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(2,3,4-trifluorophenyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CC[C@@H](c2ccc(F)c(F)c2F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22F3NO4/c1-5-25-16(23)13-9-8-12(22(13)17(24)26-18(2,3)4)10-6-7-11(19)15(21)14(10)20/h6-7,12-13H,5,8-9H2,1-4H3/t12-,13+/m0/s1
InChIKeySTFAQWBZJUBUDC-QWHCGFSZSA-N
MW373.37 g/mol
LogP4.11
Rot. Bonds3

About 1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(2,3,4-trifluorophenyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(2,3,4-trifluorophenyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 67459980) has the molecular formula C18H22F3NO4 and a molecular weight of 373.37 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(2,3,4-trifluorophenyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(2,3,4-trifluorophenyl)pyrrolidine-1,2-dicarboxylate
PubChem CID67459980
Molecular FormulaC18H22F3NO4
Molecular Weight373.37 g/mol
Exact Mass373.15
IUPAC Name1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(2,3,4-trifluorophenyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CC[C@@H](c2ccc(F)c(F)c2F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22F3NO4/c1-5-25-16(23)13-9-8-12(22(13)17(24)26-18(2,3)4)10-6-7-11(19)15(21)14(10)20/h6-7,12-13H,5,8-9H2,1-4H3/t12-,13+/m0/s1
InChIKeySTFAQWBZJUBUDC-QWHCGFSZSA-N
XLogP4.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(2,3,4-trifluorophenyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(2,3,4-trifluorophenyl)pyrrolidine-1,2-dicarboxylate (CID 67459980) is 1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(2,3,4-trifluorophenyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(2,3,4-trifluorophenyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(2,3,4-trifluorophenyl)pyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@H]1CC[C@@H](c2ccc(F)c(F)c2F)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(2,3,4-trifluorophenyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is STFAQWBZJUBUDC-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H22F3NO4/c1-5-25-16(23)13-9-8-12(22(13)17(24)26-18(2,3)4)10-6-7-11(19)15(21)14(10)20/h6-7,12-13H,5,8-9H2,1-4H3/t12-,13+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(2,3,4-trifluorophenyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(2,3,4-trifluorophenyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 373.37 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(2,3,4-trifluorophenyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 67459980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).