tert-butyl 4-[2-[4-(1-adamantyl)phenoxy]acetyl]piperazine-1-carboxylate

C27H38N2O4 — CID 71542291

IUPACtert-butyl 4-[2-[4-(1-adamantyl)phenoxy]acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIInChI=1S/C27H38N2O4/c1-26(2,3)33-25(31)29-10-8-28(9-11-29)24(30)18-32-23-6-4-22(5-7-23)27-15-19-12-20(16-27)14-21(13-19)17-27/h4-7,19-21H,8-18H2,1-3H3
InChIKeyONDSYJVUALEQLF-UHFFFAOYSA-N
MW454.61 g/mol
LogP4.61
Rot. Bonds4

About tert-butyl 4-[2-[4-(1-adamantyl)phenoxy]acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[4-(1-adamantyl)phenoxy]acetyl]piperazine-1-carboxylate (PubChem CID 71542291) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(1-adamantyl)phenoxy]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-(1-adamantyl)phenoxy]acetyl]piperazine-1-carboxylate
PubChem CID71542291
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC Nametert-butyl 4-[2-[4-(1-adamantyl)phenoxy]acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIInChI=1S/C27H38N2O4/c1-26(2,3)33-25(31)29-10-8-28(9-11-29)24(30)18-32-23-6-4-22(5-7-23)27-15-19-12-20(16-27)14-21(13-19)17-27/h4-7,19-21H,8-18H2,1-3H3
InChIKeyONDSYJVUALEQLF-UHFFFAOYSA-N
XLogP4.61
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 66847563
2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;2,2,2-trifluoroacetate
CID 71542842
3-[4-[2-[4-(1-adamantyl)phenoxy]acetyl]-1-methylpiperazin-1-ium-1-yl]oxycarbonyl-3-hydroxypentanedioic acid
CID 89477718
2-[4-(1-adamantyl)phenoxy]-1-(4-methylpiperazin-4-ium-1-yl)ethanone;(E)-4-hydroxy-4-oxobut-2-enoate
CID 131735379
tert-butyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 110673124
tert-butyl 4-[2-(3-aminophenoxy)acetyl]piperazine-1-carboxylate
CID 58795972
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-phenoxyethanone
CID 51292586
tert-butyl 4-[2,6-difluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate
CID 118648230
tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]acetyl]piperazine-1-carboxylate
CID 141354092
1-(4-acetylpiperazin-1-yl)-2-(4-tert-butylphenoxy)ethanone
CID 78767794
2-[4-(1-adamantyl)phenoxy]-N-(4-fluorophenyl)acetamide
CID 4071679
tert-butyl 4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carboxylate
CID 68847847

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-(1-adamantyl)phenoxy]acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-(1-adamantyl)phenoxy]acetyl]piperazine-1-carboxylate (CID 71542291) is tert-butyl 4-[2-[4-(1-adamantyl)phenoxy]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-(1-adamantyl)phenoxy]acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-(1-adamantyl)phenoxy]acetyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-(1-adamantyl)phenoxy]acetyl]piperazine-1-carboxylate?
The InChIKey is ONDSYJVUALEQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-26(2,3)33-25(31)29-10-8-28(9-11-29)24(30)18-32-23-6-4-22(5-7-23)27-15-19-12-20(16-27)14-21(13-19)17-27/h4-7,19-21H,8-18H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[4-(1-adamantyl)phenoxy]acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[4-(1-adamantyl)phenoxy]acetyl]piperazine-1-carboxylate has a molecular weight of 454.61 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-(1-adamantyl)phenoxy]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 71542291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).