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

C25H46N2O4 — CID 121244512

IUPAC1-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 4-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butanedioate
SMILESCC(C)C1CC(OC(=O)CCC(=O)OC2CC(C)(C)NC(C)(C(C)C)C2)CC(C)(C)N1
InChIInChI=1S/C25H46N2O4/c1-16(2)20-12-18(13-23(5,6)26-20)30-21(28)10-11-22(29)31-19-14-24(7,8)27-25(9,15-19)17(3)4/h16-20,26-27H,10-15H2,1-9H3
InChIKeyTWEQWMWVCADEFI-UHFFFAOYSA-N
MW438.65 g/mol
LogP4.35
Rot. Bonds7

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

1-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 4-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butanedioate (PubChem CID 121244512) has the molecular formula C25H46N2O4 and a molecular weight of 438.65 g/mol. Its IUPAC name is 1-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 4-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butanedioate.

Molecular Properties

Compound Name1-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 4-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butanedioate
PubChem CID121244512
Molecular FormulaC25H46N2O4
Molecular Weight438.65 g/mol
Exact Mass438.35
IUPAC Name1-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 4-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butanedioate
SMILESCC(C)C1CC(OC(=O)CCC(=O)OC2CC(C)(C)NC(C)(C(C)C)C2)CC(C)(C)N1
InChIInChI=1S/C25H46N2O4/c1-16(2)20-12-18(13-23(5,6)26-20)30-21(28)10-11-22(29)31-19-14-24(7,8)27-25(9,15-19)17(3)4/h16-20,26-27H,10-15H2,1-9H3
InChIKeyTWEQWMWVCADEFI-UHFFFAOYSA-N
XLogP4.35
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 ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 4-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butanedioate?
The IUPAC name of 1-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 4-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butanedioate (CID 121244512) is 1-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 4-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butanedioate.
What is the SMILES notation for 1-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 4-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butanedioate?
The canonical SMILES for 1-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 4-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butanedioate is CC(C)C1CC(OC(=O)CCC(=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) 4-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butanedioate?
The InChIKey is TWEQWMWVCADEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N2O4/c1-16(2)20-12-18(13-23(5,6)26-20)30-21(28)10-11-22(29)31-19-14-24(7,8)27-25(9,15-19)17(3)4/h16-20,26-27H,10-15H2,1-9H3.
What are the key properties of 1-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 4-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butanedioate?
1-O-(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) 4-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butanedioate has a molecular weight of 438.65 g/mol, XLogP of 4.35, 7 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) 4-O-(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butanedioate is sourced from PubChem (CID 121244512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).