(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 4-[4-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzoate

C32H44N2O4 — CID 138723965

IUPAC(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 4-[4-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzoate
SMILESCC1(C)CC(COC(=O)c2ccc(-c3ccc(C(=O)OCC4CC(C)(C)NC4(C)C)cc3)cc2)C(C)(C)N1
InChIInChI=1S/C32H44N2O4/c1-29(2)17-25(31(5,6)33-29)19-37-27(35)23-13-9-21(10-14-23)22-11-15-24(16-12-22)28(36)38-20-26-18-30(3,4)34-32(26,7)8/h9-16,25-26,33-34H,17-20H2,1-8H3
InChIKeyWJHOOXWGAXUMIE-UHFFFAOYSA-N
MW520.71 g/mol
LogP6.00
Rot. Bonds7

About (2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 4-[4-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzoate

(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 4-[4-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzoate (PubChem CID 138723965) has the molecular formula C32H44N2O4 and a molecular weight of 520.71 g/mol. Its IUPAC name is (2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 4-[4-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzoate.

Molecular Properties

Compound Name(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 4-[4-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzoate
PubChem CID138723965
Molecular FormulaC32H44N2O4
Molecular Weight520.71 g/mol
Exact Mass520.33
IUPAC Name(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 4-[4-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzoate
SMILESCC1(C)CC(COC(=O)c2ccc(-c3ccc(C(=O)OCC4CC(C)(C)NC4(C)C)cc3)cc2)C(C)(C)N1
InChIInChI=1S/C32H44N2O4/c1-29(2)17-25(31(5,6)33-29)19-37-27(35)23-13-9-21(10-14-23)22-11-15-24(16-12-22)28(36)38-20-26-18-30(3,4)34-32(26,7)8/h9-16,25-26,33-34H,17-20H2,1-8H3
InChIKeyWJHOOXWGAXUMIE-UHFFFAOYSA-N
XLogP6.00
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 56.00
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)methyl 4-[4-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzoate?
The IUPAC name of (2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 4-[4-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzoate (CID 138723965) is (2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 4-[4-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzoate.
What is the SMILES notation for (2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 4-[4-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzoate?
The canonical SMILES for (2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 4-[4-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzoate is CC1(C)CC(COC(=O)c2ccc(-c3ccc(C(=O)OCC4CC(C)(C)NC4(C)C)cc3)cc2)C(C)(C)N1.
What is the InChIKey of (2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 4-[4-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzoate?
The InChIKey is WJHOOXWGAXUMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O4/c1-29(2)17-25(31(5,6)33-29)19-37-27(35)23-13-9-21(10-14-23)22-11-15-24(16-12-22)28(36)38-20-26-18-30(3,4)34-32(26,7)8/h9-16,25-26,33-34H,17-20H2,1-8H3.
What are the key properties of (2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 4-[4-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzoate?
(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 4-[4-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzoate has a molecular weight of 520.71 g/mol, XLogP of 6.00, 7 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)methyl 4-[4-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzoate is sourced from PubChem (CID 138723965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).