bis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate

C26H39FN2O6 — CID 122414944

IUPACbis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate
SMILESCON1C(C)(C)CC(OC(=O)c2ccc(C(=O)OC3CC(C)(C)N(OC)C3(C)C)c(F)c2)C1(C)C
InChIInChI=1S/C26H39FN2O6/c1-23(2)14-19(25(5,6)28(23)32-9)34-21(30)16-11-12-17(18(27)13-16)22(31)35-20-15-24(3,4)29(33-10)26(20,7)8/h11-13,19-20H,14-15H2,1-10H3
InChIKeyOASNCNNUEJBVOU-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.53
Rot. Bonds6

About bis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate

bis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate (PubChem CID 122414944) has the molecular formula C26H39FN2O6 and a molecular weight of 494.60 g/mol. Its IUPAC name is bis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate
PubChem CID122414944
Molecular FormulaC26H39FN2O6
Molecular Weight494.60 g/mol
Exact Mass494.28
IUPAC Namebis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate
SMILESCON1C(C)(C)CC(OC(=O)c2ccc(C(=O)OC3CC(C)(C)N(OC)C3(C)C)c(F)c2)C1(C)C
InChIInChI=1S/C26H39FN2O6/c1-23(2)14-19(25(5,6)28(23)32-9)34-21(30)16-11-12-17(18(27)13-16)22(31)35-20-15-24(3,4)29(33-10)26(20,7)8/h11-13,19-20H,14-15H2,1-10H3
InChIKeyOASNCNNUEJBVOU-UHFFFAOYSA-N
XLogP4.53
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze bis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-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(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate?
The IUPAC name of bis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate (CID 122414944) is bis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate.
What is the SMILES notation for bis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate?
The canonical SMILES for bis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate is CON1C(C)(C)CC(OC(=O)c2ccc(C(=O)OC3CC(C)(C)N(OC)C3(C)C)c(F)c2)C1(C)C.
What is the InChIKey of bis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate?
The InChIKey is OASNCNNUEJBVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39FN2O6/c1-23(2)14-19(25(5,6)28(23)32-9)34-21(30)16-11-12-17(18(27)13-16)22(31)35-20-15-24(3,4)29(33-10)26(20,7)8/h11-13,19-20H,14-15H2,1-10H3.
What are the key properties of bis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate?
bis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate has a molecular weight of 494.60 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluorobenzene-1,4-dicarboxylate is sourced from PubChem (CID 122414944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).