tert-butyl 4-[2-(3-aminophenoxy)acetyl]piperazine-1-carboxylate

C17H25N3O4 — CID 58795972

IUPACtert-butyl 4-[2-(3-aminophenoxy)acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)COc2cccc(N)c2)CC1
InChIInChI=1S/C17H25N3O4/c1-17(2,3)24-16(22)20-9-7-19(8-10-20)15(21)12-23-14-6-4-5-13(18)11-14/h4-6,11H,7-10,12,18H2,1-3H3
InChIKeyURCMXIZLGBELNP-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.73
Rot. Bonds3

About tert-butyl 4-[2-(3-aminophenoxy)acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-(3-aminophenoxy)acetyl]piperazine-1-carboxylate (PubChem CID 58795972) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-aminophenoxy)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-aminophenoxy)acetyl]piperazine-1-carboxylate
PubChem CID58795972
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Nametert-butyl 4-[2-(3-aminophenoxy)acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)COc2cccc(N)c2)CC1
InChIInChI=1S/C17H25N3O4/c1-17(2,3)24-16(22)20-9-7-19(8-10-20)15(21)12-23-14-6-4-5-13(18)11-14/h4-6,11H,7-10,12,18H2,1-3H3
InChIKeyURCMXIZLGBELNP-UHFFFAOYSA-N
XLogP1.73
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 110673124
tert-butyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 66847563
2-(3-aminophenoxy)-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 61095265
2-(3-aminophenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 114677451
ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 892980
2-(3-aminophenoxy)-1-(3-hydroxyazetidin-1-yl)ethanone
CID 107209920
tert-butyl 4-[6-[(3-aminophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate
CID 67083057
ethyl 4-[2-(3-carbamoylphenoxy)acetyl]piperazine-1-carboxylate
CID 51088119
tert-butyl 4-[(3-aminophenyl)methylidene]piperidine-1-carboxylate
CID 166025750
ethyl 4-(2-naphthalen-2-yloxyacetyl)piperazine-1-carboxylate
CID 846270
ethyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 807888
tert-butyl 4-[2,6-difluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate
CID 118648230

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-aminophenoxy)acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-aminophenoxy)acetyl]piperazine-1-carboxylate (CID 58795972) is tert-butyl 4-[2-(3-aminophenoxy)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-aminophenoxy)acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-aminophenoxy)acetyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)COc2cccc(N)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-(3-aminophenoxy)acetyl]piperazine-1-carboxylate?
The InChIKey is URCMXIZLGBELNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-17(2,3)24-16(22)20-9-7-19(8-10-20)15(21)12-23-14-6-4-5-13(18)11-14/h4-6,11H,7-10,12,18H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(3-aminophenoxy)acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(3-aminophenoxy)acetyl]piperazine-1-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-aminophenoxy)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 58795972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).