(1,2,2,5,5-pentamethylpyrrolidin-3-yl) 3-fluoro-4-[2-fluoro-4-(1,2,2,5,5-pentamethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate

C32H42F2N2O4 — CID 122415113

IUPAC(1,2,2,5,5-pentamethylpyrrolidin-3-yl) 3-fluoro-4-[2-fluoro-4-(1,2,2,5,5-pentamethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate
SMILESCN1C(C)(C)CC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CC(C)(C)N(C)C4(C)C)cc3F)c(F)c2)C1(C)C
InChIInChI=1S/C32H42F2N2O4/c1-29(2)17-25(31(5,6)35(29)9)39-27(37)19-11-13-21(23(33)15-19)22-14-12-20(16-24(22)34)28(38)40-26-18-30(3,4)36(10)32(26,7)8/h11-16,25-26H,17-18H2,1-10H3
InChIKeyLYIWZZCMJSHURK-UHFFFAOYSA-N
MW556.69 g/mol
LogP6.47
Rot. Bonds5

About (1,2,2,5,5-pentamethylpyrrolidin-3-yl) 3-fluoro-4-[2-fluoro-4-(1,2,2,5,5-pentamethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate

(1,2,2,5,5-pentamethylpyrrolidin-3-yl) 3-fluoro-4-[2-fluoro-4-(1,2,2,5,5-pentamethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate (PubChem CID 122415113) has the molecular formula C32H42F2N2O4 and a molecular weight of 556.69 g/mol. Its IUPAC name is (1,2,2,5,5-pentamethylpyrrolidin-3-yl) 3-fluoro-4-[2-fluoro-4-(1,2,2,5,5-pentamethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate.

Molecular Properties

Compound Name(1,2,2,5,5-pentamethylpyrrolidin-3-yl) 3-fluoro-4-[2-fluoro-4-(1,2,2,5,5-pentamethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate
PubChem CID122415113
Molecular FormulaC32H42F2N2O4
Molecular Weight556.69 g/mol
Exact Mass556.31
IUPAC Name(1,2,2,5,5-pentamethylpyrrolidin-3-yl) 3-fluoro-4-[2-fluoro-4-(1,2,2,5,5-pentamethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate
SMILESCN1C(C)(C)CC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CC(C)(C)N(C)C4(C)C)cc3F)c(F)c2)C1(C)C
InChIInChI=1S/C32H42F2N2O4/c1-29(2)17-25(31(5,6)35(29)9)39-27(37)19-11-13-21(23(33)15-19)22-14-12-20(16-24(22)34)28(38)40-26-18-30(3,4)36(10)32(26,7)8/h11-16,25-26H,17-18H2,1-10H3
InChIKeyLYIWZZCMJSHURK-UHFFFAOYSA-N
XLogP6.47
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.69
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1,2,2,5,5-pentamethylpyrrolidin-3-yl) 3-fluoro-4-[2-fluoro-4-(1,2,2,5,5-pentamethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate?
The IUPAC name of (1,2,2,5,5-pentamethylpyrrolidin-3-yl) 3-fluoro-4-[2-fluoro-4-(1,2,2,5,5-pentamethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate (CID 122415113) is (1,2,2,5,5-pentamethylpyrrolidin-3-yl) 3-fluoro-4-[2-fluoro-4-(1,2,2,5,5-pentamethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate.
What is the SMILES notation for (1,2,2,5,5-pentamethylpyrrolidin-3-yl) 3-fluoro-4-[2-fluoro-4-(1,2,2,5,5-pentamethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate?
The canonical SMILES for (1,2,2,5,5-pentamethylpyrrolidin-3-yl) 3-fluoro-4-[2-fluoro-4-(1,2,2,5,5-pentamethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate is CN1C(C)(C)CC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CC(C)(C)N(C)C4(C)C)cc3F)c(F)c2)C1(C)C.
What is the InChIKey of (1,2,2,5,5-pentamethylpyrrolidin-3-yl) 3-fluoro-4-[2-fluoro-4-(1,2,2,5,5-pentamethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate?
The InChIKey is LYIWZZCMJSHURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F2N2O4/c1-29(2)17-25(31(5,6)35(29)9)39-27(37)19-11-13-21(23(33)15-19)22-14-12-20(16-24(22)34)28(38)40-26-18-30(3,4)36(10)32(26,7)8/h11-16,25-26H,17-18H2,1-10H3.
What are the key properties of (1,2,2,5,5-pentamethylpyrrolidin-3-yl) 3-fluoro-4-[2-fluoro-4-(1,2,2,5,5-pentamethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate?
(1,2,2,5,5-pentamethylpyrrolidin-3-yl) 3-fluoro-4-[2-fluoro-4-(1,2,2,5,5-pentamethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate has a molecular weight of 556.69 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,2,5,5-pentamethylpyrrolidin-3-yl) 3-fluoro-4-[2-fluoro-4-(1,2,2,5,5-pentamethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate is sourced from PubChem (CID 122415113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).