2-hydroxy-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C16H21BN2O6 — CID 90461286

IUPAC2-hydroxy-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(CN1CCC(O)CC1)NC1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C16H21BN2O6/c20-11-4-6-19(7-5-11)9-14(21)18-13-8-10-2-1-3-12(16(22)23)15(10)25-17(13)24/h1-3,11,13,20,24H,4-9H2,(H,18,21)(H,22,23)
InChIKeyDFNRUFKBUVBNSU-UHFFFAOYSA-N
MW348.16 g/mol
LogP-0.72
Rot. Bonds4

About 2-hydroxy-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

2-hydroxy-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 90461286) has the molecular formula C16H21BN2O6 and a molecular weight of 348.16 g/mol. Its IUPAC name is 2-hydroxy-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID90461286
Molecular FormulaC16H21BN2O6
Molecular Weight348.16 g/mol
Exact Mass348.15
IUPAC Name2-hydroxy-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(CN1CCC(O)CC1)NC1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C16H21BN2O6/c20-11-4-6-19(7-5-11)9-14(21)18-13-8-10-2-1-3-12(16(22)23)15(10)25-17(13)24/h1-3,11,13,20,24H,4-9H2,(H,18,21)(H,22,23)
InChIKeyDFNRUFKBUVBNSU-UHFFFAOYSA-N
XLogP-0.72
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-hydroxy-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90462051
(3R)-2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144718784
(3R)-3-[[2-[4-[2-(ethylamino)ethylamino]piperidin-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144718732
(3R)-3-[[2-[4-[2-(ethylamino)ethyl]piperazin-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144718757
(3R)-2-hydroxy-3-[[2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 163531542
(3R)-2-hydroxy-3-[[2-[4-[[2-(propan-2-ylamino)ethylamino]methyl]piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144718721
2-hydroxy-3-[(2-piperidin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 154053617
(3R)-3-[[2-[3,5-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90275789
1-[2-[[(3R)-8-carboxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]triazole-4,5-dicarboxylic acid
CID 140778285
2-hydroxy-3-(5-oxohexanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 131749729
(3R)-3-[[2-[4-(aminomethyl)pyrazol-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140778301
2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271137

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of 2-hydroxy-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 90461286) is 2-hydroxy-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for 2-hydroxy-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for 2-hydroxy-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(CN1CCC(O)CC1)NC1Cc2cccc(C(=O)O)c2OB1O.
What is the InChIKey of 2-hydroxy-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is DFNRUFKBUVBNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BN2O6/c20-11-4-6-19(7-5-11)9-14(21)18-13-8-10-2-1-3-12(16(22)23)15(10)25-17(13)24/h1-3,11,13,20,24H,4-9H2,(H,18,21)(H,22,23).
What are the key properties of 2-hydroxy-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
2-hydroxy-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 348.16 g/mol, XLogP of -0.72, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 90461286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).