bis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate

C23H42N2O4 — CID 121244448

IUPACbis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate
SMILESCC(C)C1CC(OC(=O)CC(=O)OC2CC(C(C)C)NC(C)(C)C2)CC(C)(C)N1
InChIInChI=1S/C23H42N2O4/c1-14(2)18-9-16(12-22(5,6)24-18)28-20(26)11-21(27)29-17-10-19(15(3)4)25-23(7,8)13-17/h14-19,24-25H,9-13H2,1-8H3
InChIKeyFJPQHRLLUPTCDS-UHFFFAOYSA-N
MW410.60 g/mol
LogP3.57
Rot. Bonds6

About bis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate

bis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate (PubChem CID 121244448) has the molecular formula C23H42N2O4 and a molecular weight of 410.60 g/mol. Its IUPAC name is bis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate.

Molecular Properties

Compound Namebis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate
PubChem CID121244448
Molecular FormulaC23H42N2O4
Molecular Weight410.60 g/mol
Exact Mass410.31
IUPAC Namebis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate
SMILESCC(C)C1CC(OC(=O)CC(=O)OC2CC(C(C)C)NC(C)(C)C2)CC(C)(C)N1
InChIInChI=1S/C23H42N2O4/c1-14(2)18-9-16(12-22(5,6)24-18)28-20(26)11-21(27)29-17-10-19(15(3)4)25-23(7,8)13-17/h14-19,24-25H,9-13H2,1-8H3
InChIKeyFJPQHRLLUPTCDS-UHFFFAOYSA-N
XLogP3.57
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 53.57
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 bis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate?
The IUPAC name of bis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate (CID 121244448) is bis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate.
What is the SMILES notation for bis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate?
The canonical SMILES for bis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate is CC(C)C1CC(OC(=O)CC(=O)OC2CC(C(C)C)NC(C)(C)C2)CC(C)(C)N1.
What is the InChIKey of bis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate?
The InChIKey is FJPQHRLLUPTCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N2O4/c1-14(2)18-9-16(12-22(5,6)24-18)28-20(26)11-21(27)29-17-10-19(15(3)4)25-23(7,8)13-17/h14-19,24-25H,9-13H2,1-8H3.
What are the key properties of bis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate?
bis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate has a molecular weight of 410.60 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) propanedioate is sourced from PubChem (CID 121244448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).