tert-butyl 2-[4-(4-aminobenzoyl)piperazin-1-yl]acetate

C17H25N3O3 — CID 152732549

IUPACtert-butyl 2-[4-(4-aminobenzoyl)piperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(C(=O)c2ccc(N)cc2)CC1
InChIInChI=1S/C17H25N3O3/c1-17(2,3)23-15(21)12-19-8-10-20(11-9-19)16(22)13-4-6-14(18)7-5-13/h4-7H,8-12,18H2,1-3H3
InChIKeyZXXSZLGBFMZPBD-UHFFFAOYSA-N
MW319.40 g/mol
LogP1.37
Rot. Bonds3

About tert-butyl 2-[4-(4-aminobenzoyl)piperazin-1-yl]acetate

tert-butyl 2-[4-(4-aminobenzoyl)piperazin-1-yl]acetate (PubChem CID 152732549) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is tert-butyl 2-[4-(4-aminobenzoyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(4-aminobenzoyl)piperazin-1-yl]acetate
PubChem CID152732549
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Nametert-butyl 2-[4-(4-aminobenzoyl)piperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(C(=O)c2ccc(N)cc2)CC1
InChIInChI=1S/C17H25N3O3/c1-17(2,3)23-15(21)12-19-8-10-20(11-9-19)16(22)13-4-6-14(18)7-5-13/h4-7H,8-12,18H2,1-3H3
InChIKeyZXXSZLGBFMZPBD-UHFFFAOYSA-N
XLogP1.37
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.37
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

ethyl 2-[4-(4-aminobenzoyl)piperazin-1-yl]acetate
CID 166436255
2-[4-(4-aminobenzoyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 60937139
(4-aminophenyl)-(4-ethylpiperazin-1-yl)methanone;dihydrochloride
CID 119826621
tert-butyl 2-(4-carbamoylpiperazin-1-yl)acetate
CID 11195897
[4-(4-aminobenzoyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174573497
2-[4-(4-aminobenzoyl)piperazin-1-yl]-N-ethylacetamide;dihydrochloride
CID 119843977
(4-aminophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 54905926
tert-butyl 4-(4-aminobenzoyl)piperazine-1-carboxylate;propylphosphonic acid
CID 158541426
tert-butyl 2-[6-[(4-aminophenyl)methyl]-4,8,11-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetate
CID 122382577
tert-butyl 2-[4-[2-[(4-aminophenyl)methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate
CID 59622792
tert-butyl 2-[4-[(5-amino-2-carbamoylphenyl)methyl]piperazin-1-yl]acetate
CID 118429293
methyl 2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetate
CID 60732940

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(4-aminobenzoyl)piperazin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-(4-aminobenzoyl)piperazin-1-yl]acetate (CID 152732549) is tert-butyl 2-[4-(4-aminobenzoyl)piperazin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-(4-aminobenzoyl)piperazin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-(4-aminobenzoyl)piperazin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCN(C(=O)c2ccc(N)cc2)CC1.
What is the InChIKey of tert-butyl 2-[4-(4-aminobenzoyl)piperazin-1-yl]acetate?
The InChIKey is ZXXSZLGBFMZPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-17(2,3)23-15(21)12-19-8-10-20(11-9-19)16(22)13-4-6-14(18)7-5-13/h4-7H,8-12,18H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(4-aminobenzoyl)piperazin-1-yl]acetate?
tert-butyl 2-[4-(4-aminobenzoyl)piperazin-1-yl]acetate has a molecular weight of 319.40 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(4-aminobenzoyl)piperazin-1-yl]acetate is sourced from PubChem (CID 152732549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).