tert-butyl 4-[2-[2-[4,6-dioxo-2-(2-phenylethyl)oxan-2-yl]phenoxy]ethyl]piperazine-1-carboxylate

C30H38N2O6 — CID 54534200

IUPACtert-butyl 4-[2-[2-[4,6-dioxo-2-(2-phenylethyl)oxan-2-yl]phenoxy]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCOc2ccccc2C2(CCc3ccccc3)CC(=O)CC(=O)O2)CC1
InChIInChI=1S/C30H38N2O6/c1-29(2,3)38-28(35)32-17-15-31(16-18-32)19-20-36-26-12-8-7-11-25(26)30(22-24(33)21-27(34)37-30)14-13-23-9-5-4-6-10-23/h4-12H,13-22H2,1-3H3
InChIKeyYYQIHARVCWFTKT-UHFFFAOYSA-N
MW522.64 g/mol
LogP4.35
Rot. Bonds8

About tert-butyl 4-[2-[2-[4,6-dioxo-2-(2-phenylethyl)oxan-2-yl]phenoxy]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[2-[4,6-dioxo-2-(2-phenylethyl)oxan-2-yl]phenoxy]ethyl]piperazine-1-carboxylate (PubChem CID 54534200) has the molecular formula C30H38N2O6 and a molecular weight of 522.64 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[4,6-dioxo-2-(2-phenylethyl)oxan-2-yl]phenoxy]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-[4,6-dioxo-2-(2-phenylethyl)oxan-2-yl]phenoxy]ethyl]piperazine-1-carboxylate
PubChem CID54534200
Molecular FormulaC30H38N2O6
Molecular Weight522.64 g/mol
Exact Mass522.27
IUPAC Nametert-butyl 4-[2-[2-[4,6-dioxo-2-(2-phenylethyl)oxan-2-yl]phenoxy]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCOc2ccccc2C2(CCc3ccccc3)CC(=O)CC(=O)O2)CC1
InChIInChI=1S/C30H38N2O6/c1-29(2,3)38-28(35)32-17-15-31(16-18-32)19-20-36-26-12-8-7-11-25(26)30(22-24(33)21-27(34)37-30)14-13-23-9-5-4-6-10-23/h4-12H,13-22H2,1-3H3
InChIKeyYYQIHARVCWFTKT-UHFFFAOYSA-N
XLogP4.35
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-[2-[4,6-dioxo-2-(2-phenylethyl)oxan-2-yl]phenoxy]ethyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-[4,6-dioxo-2-(2-phenylethyl)oxan-2-yl]phenoxy]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-[4,6-dioxo-2-(2-phenylethyl)oxan-2-yl]phenoxy]ethyl]piperazine-1-carboxylate (CID 54534200) is tert-butyl 4-[2-[2-[4,6-dioxo-2-(2-phenylethyl)oxan-2-yl]phenoxy]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-[4,6-dioxo-2-(2-phenylethyl)oxan-2-yl]phenoxy]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-[4,6-dioxo-2-(2-phenylethyl)oxan-2-yl]phenoxy]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCOc2ccccc2C2(CCc3ccccc3)CC(=O)CC(=O)O2)CC1.
What is the InChIKey of tert-butyl 4-[2-[2-[4,6-dioxo-2-(2-phenylethyl)oxan-2-yl]phenoxy]ethyl]piperazine-1-carboxylate?
The InChIKey is YYQIHARVCWFTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O6/c1-29(2,3)38-28(35)32-17-15-31(16-18-32)19-20-36-26-12-8-7-11-25(26)30(22-24(33)21-27(34)37-30)14-13-23-9-5-4-6-10-23/h4-12H,13-22H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[2-[4,6-dioxo-2-(2-phenylethyl)oxan-2-yl]phenoxy]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[2-[4,6-dioxo-2-(2-phenylethyl)oxan-2-yl]phenoxy]ethyl]piperazine-1-carboxylate has a molecular weight of 522.64 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-[4,6-dioxo-2-(2-phenylethyl)oxan-2-yl]phenoxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 54534200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).