1-hydroxy-N-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-3H-2,1-benzoxaborole-6-carboxamide

C14H16BN3O5 — CID 166631953

IUPAC1-hydroxy-N-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-3H-2,1-benzoxaborole-6-carboxamide
SMILESO=C1CN(C(=O)CNC(=O)c2ccc3c(c2)B(O)OC3)CCN1
InChIInChI=1S/C14H16BN3O5/c19-12-7-18(4-3-16-12)13(20)6-17-14(21)9-1-2-10-8-23-15(22)11(10)5-9/h1-2,5,22H,3-4,6-8H2,(H,16,19)(H,17,21)
InChIKeyIYEBMJKPABUIKH-UHFFFAOYSA-N
MW317.11 g/mol
LogP-2.41
Rot. Bonds3

About 1-hydroxy-N-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-3H-2,1-benzoxaborole-6-carboxamide

1-hydroxy-N-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-3H-2,1-benzoxaborole-6-carboxamide (PubChem CID 166631953) has the molecular formula C14H16BN3O5 and a molecular weight of 317.11 g/mol. Its IUPAC name is 1-hydroxy-N-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-3H-2,1-benzoxaborole-6-carboxamide.

Molecular Properties

Compound Name1-hydroxy-N-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-3H-2,1-benzoxaborole-6-carboxamide
PubChem CID166631953
Molecular FormulaC14H16BN3O5
Molecular Weight317.11 g/mol
Exact Mass317.12
IUPAC Name1-hydroxy-N-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-3H-2,1-benzoxaborole-6-carboxamide
SMILESO=C1CN(C(=O)CNC(=O)c2ccc3c(c2)B(O)OC3)CCN1
InChIInChI=1S/C14H16BN3O5/c19-12-7-18(4-3-16-12)13(20)6-17-14(21)9-1-2-10-8-23-15(22)11(10)5-9/h1-2,5,22H,3-4,6-8H2,(H,16,19)(H,17,21)
InChIKeyIYEBMJKPABUIKH-UHFFFAOYSA-N
XLogP-2.41
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.11
LogP ≤ 5-2.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-hydroxy-N-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-3H-2,1-benzoxaborole-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-N-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-3H-2,1-benzoxaborole-6-carboxamide?
The IUPAC name of 1-hydroxy-N-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-3H-2,1-benzoxaborole-6-carboxamide (CID 166631953) is 1-hydroxy-N-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-3H-2,1-benzoxaborole-6-carboxamide.
What is the SMILES notation for 1-hydroxy-N-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-3H-2,1-benzoxaborole-6-carboxamide?
The canonical SMILES for 1-hydroxy-N-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-3H-2,1-benzoxaborole-6-carboxamide is O=C1CN(C(=O)CNC(=O)c2ccc3c(c2)B(O)OC3)CCN1.
What is the InChIKey of 1-hydroxy-N-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-3H-2,1-benzoxaborole-6-carboxamide?
The InChIKey is IYEBMJKPABUIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BN3O5/c19-12-7-18(4-3-16-12)13(20)6-17-14(21)9-1-2-10-8-23-15(22)11(10)5-9/h1-2,5,22H,3-4,6-8H2,(H,16,19)(H,17,21).
What are the key properties of 1-hydroxy-N-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-3H-2,1-benzoxaborole-6-carboxamide?
1-hydroxy-N-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-3H-2,1-benzoxaborole-6-carboxamide has a molecular weight of 317.11 g/mol, XLogP of -2.41, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-N-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-3H-2,1-benzoxaborole-6-carboxamide is sourced from PubChem (CID 166631953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).