4-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-1,3,3-trimethylpiperazin-2-one

C15H19BN2O4 — CID 126822123

IUPAC4-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-1,3,3-trimethylpiperazin-2-one
SMILESCN1CCN(C(=O)c2ccc3c(c2)B(O)OC3)C(C)(C)C1=O
InChIInChI=1S/C15H19BN2O4/c1-15(2)14(20)17(3)6-7-18(15)13(19)10-4-5-11-9-22-16(21)12(11)8-10/h4-5,8,21H,6-7,9H2,1-3H3
InChIKeyBRKQWWXXHOEPIY-UHFFFAOYSA-N
MW302.14 g/mol
LogP-0.40
Rot. Bonds1

About 4-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-1,3,3-trimethylpiperazin-2-one

4-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-1,3,3-trimethylpiperazin-2-one (PubChem CID 126822123) has the molecular formula C15H19BN2O4 and a molecular weight of 302.14 g/mol. Its IUPAC name is 4-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-1,3,3-trimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-1,3,3-trimethylpiperazin-2-one
PubChem CID126822123
Molecular FormulaC15H19BN2O4
Molecular Weight302.14 g/mol
Exact Mass302.14
IUPAC Name4-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-1,3,3-trimethylpiperazin-2-one
SMILESCN1CCN(C(=O)c2ccc3c(c2)B(O)OC3)C(C)(C)C1=O
InChIInChI=1S/C15H19BN2O4/c1-15(2)14(20)17(3)6-7-18(15)13(19)10-4-5-11-9-22-16(21)12(11)8-10/h4-5,8,21H,6-7,9H2,1-3H3
InChIKeyBRKQWWXXHOEPIY-UHFFFAOYSA-N
XLogP-0.40
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(Propan-2-yloxymethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 9118332
1-hydroxy-N-[2-[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]ethyl]-3H-2,1-benzoxaborole-6-carboxamide
CID 168290643
N,N-dibenzyl-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamide
CID 156587328
2-(1-Hydroxy-6-((2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl)carbamoyl)-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid
CID 166632762
2-[4-[4-(Methoxymethyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 9117233
4-[4-(Hydroxymethyl)benzoyl]-3-methyl-1-(4-methylbenzyl)piperazin-2-one
CID 46998537
(R)-1-Hydroxy-N-(1-oxo-1-(3-oxopiperazin-1-yl)-3-phenylpropan-2-yl)-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamide
CID 166625968
(R)-N-(1-Amino-1-oxo-3-phenylpropan-2-yl)-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamide
CID 166627408
1-Hydroxy-N-(2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl)-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamide
CID 166627947
1-Hydroxy-N-(2-(methylamino)-2-oxoethyl)-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamide
CID 166628967
1-hydroxy-N-[(2R)-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3H-2,1-benzoxaborole-6-carboxamide
CID 166630492
1-Hydroxy-N-(2-oxo-2-(3-oxopiperazin-1-yl)ethyl)-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamide
CID 166631953

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-1,3,3-trimethylpiperazin-2-one?
The IUPAC name of 4-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-1,3,3-trimethylpiperazin-2-one (CID 126822123) is 4-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-1,3,3-trimethylpiperazin-2-one.
What is the SMILES notation for 4-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-1,3,3-trimethylpiperazin-2-one?
The canonical SMILES for 4-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-1,3,3-trimethylpiperazin-2-one is CN1CCN(C(=O)c2ccc3c(c2)B(O)OC3)C(C)(C)C1=O.
What is the InChIKey of 4-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-1,3,3-trimethylpiperazin-2-one?
The InChIKey is BRKQWWXXHOEPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BN2O4/c1-15(2)14(20)17(3)6-7-18(15)13(19)10-4-5-11-9-22-16(21)12(11)8-10/h4-5,8,21H,6-7,9H2,1-3H3.
What are the key properties of 4-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-1,3,3-trimethylpiperazin-2-one?
4-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-1,3,3-trimethylpiperazin-2-one has a molecular weight of 302.14 g/mol, XLogP of -0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-1,3,3-trimethylpiperazin-2-one is sourced from PubChem (CID 126822123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).