1-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 3-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate

C24H44N2O4 — CID 121244447

IUPAC1-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 3-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate
SMILESCC(C)C1CC(OC(=O)CC(=O)OC2CC(C)(C)NC(C)(C(C)C)C2)CC(C)(C)N1
InChIInChI=1S/C24H44N2O4/c1-15(2)19-10-17(12-22(5,6)25-19)29-20(27)11-21(28)30-18-13-23(7,8)26-24(9,14-18)16(3)4/h15-19,25-26H,10-14H2,1-9H3
InChIKeyXOQURXPQJUOPNY-UHFFFAOYSA-N
MW424.63 g/mol
LogP3.96
Rot. Bonds6

About 1-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 3-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate

1-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 3-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate (PubChem CID 121244447) has the molecular formula C24H44N2O4 and a molecular weight of 424.63 g/mol. Its IUPAC name is 1-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 3-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate.

Molecular Properties

Compound Name1-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 3-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate
PubChem CID121244447
Molecular FormulaC24H44N2O4
Molecular Weight424.63 g/mol
Exact Mass424.33
IUPAC Name1-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 3-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate
SMILESCC(C)C1CC(OC(=O)CC(=O)OC2CC(C)(C)NC(C)(C(C)C)C2)CC(C)(C)N1
InChIInChI=1S/C24H44N2O4/c1-15(2)19-10-17(12-22(5,6)25-19)29-20(27)11-21(28)30-18-13-23(7,8)26-24(9,14-18)16(3)4/h15-19,25-26H,10-14H2,1-9H3
InChIKeyXOQURXPQJUOPNY-UHFFFAOYSA-N
XLogP3.96
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.63
LogP ≤ 53.96
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 1-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 3-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate?
The IUPAC name of 1-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 3-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate (CID 121244447) is 1-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 3-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate.
What is the SMILES notation for 1-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 3-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate?
The canonical SMILES for 1-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 3-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate is CC(C)C1CC(OC(=O)CC(=O)OC2CC(C)(C)NC(C)(C(C)C)C2)CC(C)(C)N1.
What is the InChIKey of 1-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 3-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate?
The InChIKey is XOQURXPQJUOPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N2O4/c1-15(2)19-10-17(12-22(5,6)25-19)29-20(27)11-21(28)30-18-13-23(7,8)26-24(9,14-18)16(3)4/h15-19,25-26H,10-14H2,1-9H3.
What are the key properties of 1-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 3-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate?
1-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 3-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate has a molecular weight of 424.63 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 3-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate is sourced from PubChem (CID 121244447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).