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

C30H39FN2O4 — CID 122415096

IUPAC(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluoro-4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate
SMILESCC1(C)CC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CC(C)(C)NC4(C)C)c(F)c3)cc2)C(C)(C)N1
InChIInChI=1S/C30H39FN2O4/c1-27(2)16-23(29(5,6)32-27)36-25(34)19-11-9-18(10-12-19)20-13-14-21(22(31)15-20)26(35)37-24-17-28(3,4)33-30(24,7)8/h9-15,23-24,32-33H,16-17H2,1-8H3
InChIKeyKCHITFRTXOGVEH-UHFFFAOYSA-N
MW510.65 g/mol
LogP5.64
Rot. Bonds5

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

(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluoro-4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate (PubChem CID 122415096) has the molecular formula C30H39FN2O4 and a molecular weight of 510.65 g/mol. Its IUPAC name is (2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluoro-4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate.

Molecular Properties

Compound Name(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluoro-4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate
PubChem CID122415096
Molecular FormulaC30H39FN2O4
Molecular Weight510.65 g/mol
Exact Mass510.29
IUPAC Name(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluoro-4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate
SMILESCC1(C)CC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CC(C)(C)NC4(C)C)c(F)c3)cc2)C(C)(C)N1
InChIInChI=1S/C30H39FN2O4/c1-27(2)16-23(29(5,6)32-27)36-25(34)19-11-9-18(10-12-19)20-13-14-21(22(31)15-20)26(35)37-24-17-28(3,4)33-30(24,7)8/h9-15,23-24,32-33H,16-17H2,1-8H3
InChIKeyKCHITFRTXOGVEH-UHFFFAOYSA-N
XLogP5.64
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.65
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluoro-4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate?
The IUPAC name of (2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluoro-4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate (CID 122415096) is (2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluoro-4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate.
What is the SMILES notation for (2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluoro-4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate?
The canonical SMILES for (2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluoro-4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate is CC1(C)CC(OC(=O)c2ccc(-c3ccc(C(=O)OC4CC(C)(C)NC4(C)C)c(F)c3)cc2)C(C)(C)N1.
What is the InChIKey of (2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluoro-4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate?
The InChIKey is KCHITFRTXOGVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN2O4/c1-27(2)16-23(29(5,6)32-27)36-25(34)19-11-9-18(10-12-19)20-13-14-21(22(31)15-20)26(35)37-24-17-28(3,4)33-30(24,7)8/h9-15,23-24,32-33H,16-17H2,1-8H3.
What are the key properties of (2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluoro-4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate?
(2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluoro-4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate has a molecular weight of 510.65 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,5,5-tetramethylpyrrolidin-3-yl) 2-fluoro-4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate is sourced from PubChem (CID 122415096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).