methyl 2-[4-(4-amino-3-hydroxybenzoyl)piperazin-1-yl]acetate

C14H19N3O4 — CID 107074672

IUPACmethyl 2-[4-(4-amino-3-hydroxybenzoyl)piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(C(=O)c2ccc(N)c(O)c2)CC1
InChIInChI=1S/C14H19N3O4/c1-21-13(19)9-16-4-6-17(7-5-16)14(20)10-2-3-11(15)12(18)8-10/h2-3,8,18H,4-7,9,15H2,1H3
InChIKeyURKJCKFZYJSTDI-UHFFFAOYSA-N
MW293.32 g/mol
LogP-0.09
Rot. Bonds3

About methyl 2-[4-(4-amino-3-hydroxybenzoyl)piperazin-1-yl]acetate

methyl 2-[4-(4-amino-3-hydroxybenzoyl)piperazin-1-yl]acetate (PubChem CID 107074672) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is methyl 2-[4-(4-amino-3-hydroxybenzoyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-amino-3-hydroxybenzoyl)piperazin-1-yl]acetate
PubChem CID107074672
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Namemethyl 2-[4-(4-amino-3-hydroxybenzoyl)piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(C(=O)c2ccc(N)c(O)c2)CC1
InChIInChI=1S/C14H19N3O4/c1-21-13(19)9-16-4-6-17(7-5-16)14(20)10-2-3-11(15)12(18)8-10/h2-3,8,18H,4-7,9,15H2,1H3
InChIKeyURKJCKFZYJSTDI-UHFFFAOYSA-N
XLogP-0.09
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(3-amino-4-methylbenzoyl)piperazin-1-yl]acetate
CID 60953023
methyl 2-[4-(3-amino-4-fluorobenzoyl)piperazin-1-yl]acetate
CID 61114419
methyl 2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetate
CID 63213140
methyl 2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetate
CID 60732940
N-[[1-(4-amino-3-hydroxybenzoyl)piperidin-4-yl]methyl]acetamide
CID 102739429
(4-amino-3-hydroxyphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 107074951
ethyl 2-[4-(4-aminobenzoyl)piperazin-1-yl]acetate
CID 166436255
3-[4-(4-amino-3-methylbenzoyl)piperazin-1-yl]propanoic acid
CID 61160837
(4-amino-3-hydroxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 113228287
(4-amino-3-methoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 90104243
tert-butyl 2-[4-(4-aminobenzoyl)piperazin-1-yl]acetate
CID 152732549
methyl 2-[4-[3-[(2,2-dimethylpropanoylamino)methyl]benzoyl]piperazin-1-yl]acetate
CID 138647166

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-amino-3-hydroxybenzoyl)piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-(4-amino-3-hydroxybenzoyl)piperazin-1-yl]acetate (CID 107074672) is methyl 2-[4-(4-amino-3-hydroxybenzoyl)piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(4-amino-3-hydroxybenzoyl)piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(4-amino-3-hydroxybenzoyl)piperazin-1-yl]acetate is COC(=O)CN1CCN(C(=O)c2ccc(N)c(O)c2)CC1.
What is the InChIKey of methyl 2-[4-(4-amino-3-hydroxybenzoyl)piperazin-1-yl]acetate?
The InChIKey is URKJCKFZYJSTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-21-13(19)9-16-4-6-17(7-5-16)14(20)10-2-3-11(15)12(18)8-10/h2-3,8,18H,4-7,9,15H2,1H3.
What are the key properties of methyl 2-[4-(4-amino-3-hydroxybenzoyl)piperazin-1-yl]acetate?
methyl 2-[4-(4-amino-3-hydroxybenzoyl)piperazin-1-yl]acetate has a molecular weight of 293.32 g/mol, XLogP of -0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-amino-3-hydroxybenzoyl)piperazin-1-yl]acetate is sourced from PubChem (CID 107074672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).