3-oxo-2,2-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropanoic acid

C32H59N3O4 — CID 70591012

IUPAC3-oxo-2,2-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropanoic acid
SMILESCN1C(C)(C)CC(C(C(=O)O)(C(=O)OC2CC(C)(C)NC(C)(C)C2)C2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C32H59N3O4/c1-26(2)19-23(20-27(3,4)33-26)39-25(38)32(24(36)37,21-15-28(5,6)34(13)29(7,8)16-21)22-17-30(9,10)35(14)31(11,12)18-22/h21-23,33H,15-20H2,1-14H3,(H,36,37)
InChIKeyCOSCQZOFFBLKJI-UHFFFAOYSA-N
MW549.84 g/mol
LogP5.71
Rot. Bonds5

About 3-oxo-2,2-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropanoic acid

3-oxo-2,2-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropanoic acid (PubChem CID 70591012) has the molecular formula C32H59N3O4 and a molecular weight of 549.84 g/mol. Its IUPAC name is 3-oxo-2,2-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropanoic acid.

Molecular Properties

Compound Name3-oxo-2,2-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropanoic acid
PubChem CID70591012
Molecular FormulaC32H59N3O4
Molecular Weight549.84 g/mol
Exact Mass549.45
IUPAC Name3-oxo-2,2-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropanoic acid
SMILESCN1C(C)(C)CC(C(C(=O)O)(C(=O)OC2CC(C)(C)NC(C)(C)C2)C2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C32H59N3O4/c1-26(2)19-23(20-27(3,4)33-26)39-25(38)32(24(36)37,21-15-28(5,6)34(13)29(7,8)16-21)22-17-30(9,10)35(14)31(11,12)18-22/h21-23,33H,15-20H2,1-14H3,(H,36,37)
InChIKeyCOSCQZOFFBLKJI-UHFFFAOYSA-N
XLogP5.71
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.84
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-oxo-2,2-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropanoic acid?
The IUPAC name of 3-oxo-2,2-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropanoic acid (CID 70591012) is 3-oxo-2,2-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropanoic acid.
What is the SMILES notation for 3-oxo-2,2-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropanoic acid?
The canonical SMILES for 3-oxo-2,2-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropanoic acid is CN1C(C)(C)CC(C(C(=O)O)(C(=O)OC2CC(C)(C)NC(C)(C)C2)C2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C.
What is the InChIKey of 3-oxo-2,2-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropanoic acid?
The InChIKey is COSCQZOFFBLKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H59N3O4/c1-26(2)19-23(20-27(3,4)33-26)39-25(38)32(24(36)37,21-15-28(5,6)34(13)29(7,8)16-21)22-17-30(9,10)35(14)31(11,12)18-22/h21-23,33H,15-20H2,1-14H3,(H,36,37).
What are the key properties of 3-oxo-2,2-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropanoic acid?
3-oxo-2,2-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropanoic acid has a molecular weight of 549.84 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2,2-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropanoic acid is sourced from PubChem (CID 70591012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).