2-benzyl-3-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)ethoxy]-3-oxopropanoic acid

C32H52N2O4 — CID 20512142

IUPAC2-benzyl-3-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)ethoxy]-3-oxopropanoic acid
SMILESCN1C(C)(C)CC(C(C)(OC(=O)C(Cc2ccccc2)C(=O)O)C2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C32H52N2O4/c1-28(2)18-23(19-29(3,4)33(28)10)32(9,24-20-30(5,6)34(11)31(7,8)21-24)38-27(37)25(26(35)36)17-22-15-13-12-14-16-22/h12-16,23-25H,17-21H2,1-11H3,(H,35,36)
InChIKeyBLPXGERTMPACOE-UHFFFAOYSA-N
MW528.78 g/mol
LogP6.03
Rot. Bonds7

About 2-benzyl-3-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)ethoxy]-3-oxopropanoic acid

2-benzyl-3-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)ethoxy]-3-oxopropanoic acid (PubChem CID 20512142) has the molecular formula C32H52N2O4 and a molecular weight of 528.78 g/mol. Its IUPAC name is 2-benzyl-3-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)ethoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)ethoxy]-3-oxopropanoic acid
PubChem CID20512142
Molecular FormulaC32H52N2O4
Molecular Weight528.78 g/mol
Exact Mass528.39
IUPAC Name2-benzyl-3-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)ethoxy]-3-oxopropanoic acid
SMILESCN1C(C)(C)CC(C(C)(OC(=O)C(Cc2ccccc2)C(=O)O)C2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C32H52N2O4/c1-28(2)18-23(19-29(3,4)33(28)10)32(9,24-20-30(5,6)34(11)31(7,8)21-24)38-27(37)25(26(35)36)17-22-15-13-12-14-16-22/h12-16,23-25H,17-21H2,1-11H3,(H,35,36)
InChIKeyBLPXGERTMPACOE-UHFFFAOYSA-N
XLogP6.03
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.78
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)ethoxy]-3-oxopropanoic acid?
The IUPAC name of 2-benzyl-3-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)ethoxy]-3-oxopropanoic acid (CID 20512142) is 2-benzyl-3-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)ethoxy]-3-oxopropanoic acid.
What is the SMILES notation for 2-benzyl-3-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)ethoxy]-3-oxopropanoic acid?
The canonical SMILES for 2-benzyl-3-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)ethoxy]-3-oxopropanoic acid is CN1C(C)(C)CC(C(C)(OC(=O)C(Cc2ccccc2)C(=O)O)C2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C.
What is the InChIKey of 2-benzyl-3-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)ethoxy]-3-oxopropanoic acid?
The InChIKey is BLPXGERTMPACOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N2O4/c1-28(2)18-23(19-29(3,4)33(28)10)32(9,24-20-30(5,6)34(11)31(7,8)21-24)38-27(37)25(26(35)36)17-22-15-13-12-14-16-22/h12-16,23-25H,17-21H2,1-11H3,(H,35,36).
What are the key properties of 2-benzyl-3-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)ethoxy]-3-oxopropanoic acid?
2-benzyl-3-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)ethoxy]-3-oxopropanoic acid has a molecular weight of 528.78 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)ethoxy]-3-oxopropanoic acid is sourced from PubChem (CID 20512142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).