bis(4-methylpentan-2-yl) (2S,4S,5S)-5-(4-fluorophenyl)-4-methylpyrrolidine-2,4-dicarboxylate

C25H38FNO4 — CID 118435895

IUPACbis(4-methylpentan-2-yl) (2S,4S,5S)-5-(4-fluorophenyl)-4-methylpyrrolidine-2,4-dicarboxylate
SMILESCC(C)CC(C)OC(=O)[C@@H]1C[C@](C)(C(=O)OC(C)CC(C)C)[C@H](c2ccc(F)cc2)N1
InChIInChI=1S/C25H38FNO4/c1-15(2)12-17(5)30-23(28)21-14-25(7,24(29)31-18(6)13-16(3)4)22(27-21)19-8-10-20(26)11-9-19/h8-11,15-18,21-22,27H,12-14H2,1-7H3/t17?,18?,21-,22-,25-/m0/s1
InChIKeyDRGAUKJIBFDLLD-RJIXTOGESA-N
MW435.58 g/mol
LogP5.19
Rot. Bonds9

About bis(4-methylpentan-2-yl) (2S,4S,5S)-5-(4-fluorophenyl)-4-methylpyrrolidine-2,4-dicarboxylate

bis(4-methylpentan-2-yl) (2S,4S,5S)-5-(4-fluorophenyl)-4-methylpyrrolidine-2,4-dicarboxylate (PubChem CID 118435895) has the molecular formula C25H38FNO4 and a molecular weight of 435.58 g/mol. Its IUPAC name is bis(4-methylpentan-2-yl) (2S,4S,5S)-5-(4-fluorophenyl)-4-methylpyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namebis(4-methylpentan-2-yl) (2S,4S,5S)-5-(4-fluorophenyl)-4-methylpyrrolidine-2,4-dicarboxylate
PubChem CID118435895
Molecular FormulaC25H38FNO4
Molecular Weight435.58 g/mol
Exact Mass435.28
IUPAC Namebis(4-methylpentan-2-yl) (2S,4S,5S)-5-(4-fluorophenyl)-4-methylpyrrolidine-2,4-dicarboxylate
SMILESCC(C)CC(C)OC(=O)[C@@H]1C[C@](C)(C(=O)OC(C)CC(C)C)[C@H](c2ccc(F)cc2)N1
InChIInChI=1S/C25H38FNO4/c1-15(2)12-17(5)30-23(28)21-14-25(7,24(29)31-18(6)13-16(3)4)22(27-21)19-8-10-20(26)11-9-19/h8-11,15-18,21-22,27H,12-14H2,1-7H3/t17?,18?,21-,22-,25-/m0/s1
InChIKeyDRGAUKJIBFDLLD-RJIXTOGESA-N
XLogP5.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.58
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze bis(4-methylpentan-2-yl) (2S,4S,5S)-5-(4-fluorophenyl)-4-methylpyrrolidine-2,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(4-methylpentan-2-yl) (2S,4S,5S)-5-(4-fluorophenyl)-4-methylpyrrolidine-2,4-dicarboxylate?
The IUPAC name of bis(4-methylpentan-2-yl) (2S,4S,5S)-5-(4-fluorophenyl)-4-methylpyrrolidine-2,4-dicarboxylate (CID 118435895) is bis(4-methylpentan-2-yl) (2S,4S,5S)-5-(4-fluorophenyl)-4-methylpyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for bis(4-methylpentan-2-yl) (2S,4S,5S)-5-(4-fluorophenyl)-4-methylpyrrolidine-2,4-dicarboxylate?
The canonical SMILES for bis(4-methylpentan-2-yl) (2S,4S,5S)-5-(4-fluorophenyl)-4-methylpyrrolidine-2,4-dicarboxylate is CC(C)CC(C)OC(=O)[C@@H]1C[C@](C)(C(=O)OC(C)CC(C)C)[C@H](c2ccc(F)cc2)N1.
What is the InChIKey of bis(4-methylpentan-2-yl) (2S,4S,5S)-5-(4-fluorophenyl)-4-methylpyrrolidine-2,4-dicarboxylate?
The InChIKey is DRGAUKJIBFDLLD-RJIXTOGESA-N. The full InChI is InChI=1S/C25H38FNO4/c1-15(2)12-17(5)30-23(28)21-14-25(7,24(29)31-18(6)13-16(3)4)22(27-21)19-8-10-20(26)11-9-19/h8-11,15-18,21-22,27H,12-14H2,1-7H3/t17?,18?,21-,22-,25-/m0/s1.
What are the key properties of bis(4-methylpentan-2-yl) (2S,4S,5S)-5-(4-fluorophenyl)-4-methylpyrrolidine-2,4-dicarboxylate?
bis(4-methylpentan-2-yl) (2S,4S,5S)-5-(4-fluorophenyl)-4-methylpyrrolidine-2,4-dicarboxylate has a molecular weight of 435.58 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylpentan-2-yl) (2S,4S,5S)-5-(4-fluorophenyl)-4-methylpyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 118435895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).