4-O-tert-butyl 2-O-ethyl (2S,4S)-5-(4-fluorophenyl)-4-methylpyrrolidine-2,4-dicarboxylate

C19H26FNO4 — CID 118440208

IUPAC4-O-tert-butyl 2-O-ethyl (2S,4S)-5-(4-fluorophenyl)-4-methylpyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@](C)(C(=O)OC(C)(C)C)C(c2ccc(F)cc2)N1
InChIInChI=1S/C19H26FNO4/c1-6-24-16(22)14-11-19(5,17(23)25-18(2,3)4)15(21-14)12-7-9-13(20)10-8-12/h7-10,14-15,21H,6,11H2,1-5H3/t14-,15?,19-/m0/s1
InChIKeyZXTWDRFPNCGSFE-OCGXIWQUSA-N
MW351.42 g/mol
LogP3.14
Rot. Bonds4

About 4-O-tert-butyl 2-O-ethyl (2S,4S)-5-(4-fluorophenyl)-4-methylpyrrolidine-2,4-dicarboxylate

4-O-tert-butyl 2-O-ethyl (2S,4S)-5-(4-fluorophenyl)-4-methylpyrrolidine-2,4-dicarboxylate (PubChem CID 118440208) has the molecular formula C19H26FNO4 and a molecular weight of 351.42 g/mol. Its IUPAC name is 4-O-tert-butyl 2-O-ethyl (2S,4S)-5-(4-fluorophenyl)-4-methylpyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 2-O-ethyl (2S,4S)-5-(4-fluorophenyl)-4-methylpyrrolidine-2,4-dicarboxylate
PubChem CID118440208
Molecular FormulaC19H26FNO4
Molecular Weight351.42 g/mol
Exact Mass351.18
IUPAC Name4-O-tert-butyl 2-O-ethyl (2S,4S)-5-(4-fluorophenyl)-4-methylpyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@](C)(C(=O)OC(C)(C)C)C(c2ccc(F)cc2)N1
InChIInChI=1S/C19H26FNO4/c1-6-24-16(22)14-11-19(5,17(23)25-18(2,3)4)15(21-14)12-7-9-13(20)10-8-12/h7-10,14-15,21H,6,11H2,1-5H3/t14-,15?,19-/m0/s1
InChIKeyZXTWDRFPNCGSFE-OCGXIWQUSA-N
XLogP3.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 2-O-ethyl (2S,4S)-5-(4-fluorophenyl)-4-methylpyrrolidine-2,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 2-O-ethyl (2S,4S)-5-(4-fluorophenyl)-4-methylpyrrolidine-2,4-dicarboxylate (CID 118440208) is 4-O-tert-butyl 2-O-ethyl (2S,4S)-5-(4-fluorophenyl)-4-methylpyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 2-O-ethyl (2S,4S)-5-(4-fluorophenyl)-4-methylpyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 2-O-ethyl (2S,4S)-5-(4-fluorophenyl)-4-methylpyrrolidine-2,4-dicarboxylate is CCOC(=O)[C@@H]1C[C@](C)(C(=O)OC(C)(C)C)C(c2ccc(F)cc2)N1.
What is the InChIKey of 4-O-tert-butyl 2-O-ethyl (2S,4S)-5-(4-fluorophenyl)-4-methylpyrrolidine-2,4-dicarboxylate?
The InChIKey is ZXTWDRFPNCGSFE-OCGXIWQUSA-N. The full InChI is InChI=1S/C19H26FNO4/c1-6-24-16(22)14-11-19(5,17(23)25-18(2,3)4)15(21-14)12-7-9-13(20)10-8-12/h7-10,14-15,21H,6,11H2,1-5H3/t14-,15?,19-/m0/s1.
What are the key properties of 4-O-tert-butyl 2-O-ethyl (2S,4S)-5-(4-fluorophenyl)-4-methylpyrrolidine-2,4-dicarboxylate?
4-O-tert-butyl 2-O-ethyl (2S,4S)-5-(4-fluorophenyl)-4-methylpyrrolidine-2,4-dicarboxylate has a molecular weight of 351.42 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 2-O-ethyl (2S,4S)-5-(4-fluorophenyl)-4-methylpyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 118440208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).