1-O-[2,6-di(propan-2-yl)piperidin-4-yl] 3-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate

C25H46N2O4 — CID 121244450

IUPAC1-O-[2,6-di(propan-2-yl)piperidin-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)C)N1
InChIInChI=1S/C25H46N2O4/c1-15(2)20-10-18(11-21(26-20)16(3)4)30-22(28)12-23(29)31-19-13-24(7,8)27-25(9,14-19)17(5)6/h15-21,26-27H,10-14H2,1-9H3
InChIKeyPXPGOEBXHCJRCE-UHFFFAOYSA-N
MW438.65 g/mol
LogP4.21
Rot. Bonds7

About 1-O-[2,6-di(propan-2-yl)piperidin-4-yl] 3-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate

1-O-[2,6-di(propan-2-yl)piperidin-4-yl] 3-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate (PubChem CID 121244450) has the molecular formula C25H46N2O4 and a molecular weight of 438.65 g/mol. Its IUPAC name is 1-O-[2,6-di(propan-2-yl)piperidin-4-yl] 3-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate.

Molecular Properties

Compound Name1-O-[2,6-di(propan-2-yl)piperidin-4-yl] 3-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate
PubChem CID121244450
Molecular FormulaC25H46N2O4
Molecular Weight438.65 g/mol
Exact Mass438.35
IUPAC Name1-O-[2,6-di(propan-2-yl)piperidin-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)C)N1
InChIInChI=1S/C25H46N2O4/c1-15(2)20-10-18(11-21(26-20)16(3)4)30-22(28)12-23(29)31-19-13-24(7,8)27-25(9,14-19)17(5)6/h15-21,26-27H,10-14H2,1-9H3
InChIKeyPXPGOEBXHCJRCE-UHFFFAOYSA-N
XLogP4.21
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.65
LogP ≤ 54.21
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-[2,6-di(propan-2-yl)piperidin-4-yl] 3-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate?
The IUPAC name of 1-O-[2,6-di(propan-2-yl)piperidin-4-yl] 3-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate (CID 121244450) is 1-O-[2,6-di(propan-2-yl)piperidin-4-yl] 3-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate.
What is the SMILES notation for 1-O-[2,6-di(propan-2-yl)piperidin-4-yl] 3-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate?
The canonical SMILES for 1-O-[2,6-di(propan-2-yl)piperidin-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)C)N1.
What is the InChIKey of 1-O-[2,6-di(propan-2-yl)piperidin-4-yl] 3-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate?
The InChIKey is PXPGOEBXHCJRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N2O4/c1-15(2)20-10-18(11-21(26-20)16(3)4)30-22(28)12-23(29)31-19-13-24(7,8)27-25(9,14-19)17(5)6/h15-21,26-27H,10-14H2,1-9H3.
What are the key properties of 1-O-[2,6-di(propan-2-yl)piperidin-4-yl] 3-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate?
1-O-[2,6-di(propan-2-yl)piperidin-4-yl] 3-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate has a molecular weight of 438.65 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2,6-di(propan-2-yl)piperidin-4-yl] 3-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate is sourced from PubChem (CID 121244450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).