(2-aminobenzoyl) piperazine-1-carboxylate

C12H15N3O3 — CID 174897357

IUPAC(2-aminobenzoyl) piperazine-1-carboxylate
SMILESNc1ccccc1C(=O)OC(=O)N1CCNCC1
InChIInChI=1S/C12H15N3O3/c13-10-4-2-1-3-9(10)11(16)18-12(17)15-7-5-14-6-8-15/h1-4,14H,5-8,13H2
InChIKeyUWIGSMGZWLWLNO-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.45
Rot. Bonds1

About (2-aminobenzoyl) piperazine-1-carboxylate

(2-aminobenzoyl) piperazine-1-carboxylate (PubChem CID 174897357) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2-aminobenzoyl) piperazine-1-carboxylate.

Molecular Properties

Compound Name(2-aminobenzoyl) piperazine-1-carboxylate
PubChem CID174897357
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name(2-aminobenzoyl) piperazine-1-carboxylate
SMILESNc1ccccc1C(=O)OC(=O)N1CCNCC1
InChIInChI=1S/C12H15N3O3/c13-10-4-2-1-3-9(10)11(16)18-12(17)15-7-5-14-6-8-15/h1-4,14H,5-8,13H2
InChIKeyUWIGSMGZWLWLNO-UHFFFAOYSA-N
XLogP0.45
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl] piperazine-1-carboxylate
CID 90865323
2-aminobenzamide;piperazine
CID 174878244
2-(3-oxo-3-piperazin-1-ylpropoxy)benzamide
CID 62543936
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
2-(2-aminophenoxy)-1-piperazin-1-ylethanone
CID 82510509
pyrrolidine-1-carbonyl piperazine-1-carboxylate
CID 169258310
(4-phenylpiperidin-4-yl) 2-aminobenzoate
CID 167315238
anilino piperazine-1-carboxylate
CID 87684063
benzhydryl piperazine-1-carboxylate
CID 69141758
3-amino-N-hydroxy-2-piperazin-1-ylbenzamide
CID 86195266
2-(piperazine-1-carbonyl)benzoyl chloride
CID 82511837
furan-2-ylmethyl 1,4-diazepane-1-carboxylate
CID 82287342

Frequently Asked Questions

What is the IUPAC name of (2-aminobenzoyl) piperazine-1-carboxylate?
The IUPAC name of (2-aminobenzoyl) piperazine-1-carboxylate (CID 174897357) is (2-aminobenzoyl) piperazine-1-carboxylate.
What is the SMILES notation for (2-aminobenzoyl) piperazine-1-carboxylate?
The canonical SMILES for (2-aminobenzoyl) piperazine-1-carboxylate is Nc1ccccc1C(=O)OC(=O)N1CCNCC1.
What is the InChIKey of (2-aminobenzoyl) piperazine-1-carboxylate?
The InChIKey is UWIGSMGZWLWLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c13-10-4-2-1-3-9(10)11(16)18-12(17)15-7-5-14-6-8-15/h1-4,14H,5-8,13H2.
What are the key properties of (2-aminobenzoyl) piperazine-1-carboxylate?
(2-aminobenzoyl) piperazine-1-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 0.45, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminobenzoyl) piperazine-1-carboxylate is sourced from PubChem (CID 174897357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).