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

C30H40N2O4 — CID 122414966

IUPAC(2,2,5,5-tetramethylpyrrolidin-3-yl) 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)cc3)cc2)C(C)(C)N1
InChIInChI=1S/C30H40N2O4/c1-27(2)17-23(29(5,6)31-27)35-25(33)21-13-9-19(10-14-21)20-11-15-22(16-12-20)26(34)36-24-18-28(3,4)32-30(24,7)8/h9-16,23-24,31-32H,17-18H2,1-8H3
InChIKeyZFOIVEPAIRSFGC-UHFFFAOYSA-N
MW492.66 g/mol
LogP5.51
Rot. Bonds5

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

(2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate (PubChem CID 122414966) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is (2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate.

Molecular Properties

Compound Name(2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate
PubChem CID122414966
Molecular FormulaC30H40N2O4
Molecular Weight492.66 g/mol
Exact Mass492.30
IUPAC Name(2,2,5,5-tetramethylpyrrolidin-3-yl) 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)cc3)cc2)C(C)(C)N1
InChIInChI=1S/C30H40N2O4/c1-27(2)17-23(29(5,6)31-27)35-25(33)21-13-9-19(10-14-21)20-11-15-22(16-12-20)26(34)36-24-18-28(3,4)32-30(24,7)8/h9-16,23-24,31-32H,17-18H2,1-8H3
InChIKeyZFOIVEPAIRSFGC-UHFFFAOYSA-N
XLogP5.51
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 55.51
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) 4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate?
The IUPAC name of (2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate (CID 122414966) is (2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate.
What is the SMILES notation for (2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate?
The canonical SMILES for (2,2,5,5-tetramethylpyrrolidin-3-yl) 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)cc3)cc2)C(C)(C)N1.
What is the InChIKey of (2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate?
The InChIKey is ZFOIVEPAIRSFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O4/c1-27(2)17-23(29(5,6)31-27)35-25(33)21-13-9-19(10-14-21)20-11-15-22(16-12-20)26(34)36-24-18-28(3,4)32-30(24,7)8/h9-16,23-24,31-32H,17-18H2,1-8H3.
What are the key properties of (2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate?
(2,2,5,5-tetramethylpyrrolidin-3-yl) 4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate has a molecular weight of 492.66 g/mol, XLogP of 5.51, 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) 4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate is sourced from PubChem (CID 122414966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).