2-hydroxy-3-[(2-piperidin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C16H21BN2O5 — CID 154053617

IUPAC2-hydroxy-3-[(2-piperidin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(CC1CCNCC1)NC1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C16H21BN2O5/c20-14(8-10-4-6-18-7-5-10)19-13-9-11-2-1-3-12(16(21)22)15(11)24-17(13)23/h1-3,10,13,18,23H,4-9H2,(H,19,20)(H,21,22)
InChIKeyJWDJQRVLSYDYNT-UHFFFAOYSA-N
MW332.17 g/mol
LogP0.21
Rot. Bonds4

About 2-hydroxy-3-[(2-piperidin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

2-hydroxy-3-[(2-piperidin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 154053617) has the molecular formula C16H21BN2O5 and a molecular weight of 332.17 g/mol. Its IUPAC name is 2-hydroxy-3-[(2-piperidin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name2-hydroxy-3-[(2-piperidin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID154053617
Molecular FormulaC16H21BN2O5
Molecular Weight332.17 g/mol
Exact Mass332.15
IUPAC Name2-hydroxy-3-[(2-piperidin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(CC1CCNCC1)NC1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C16H21BN2O5/c20-14(8-10-4-6-18-7-5-10)19-13-9-11-2-1-3-12(16(21)22)15(11)24-17(13)23/h1-3,10,13,18,23H,4-9H2,(H,19,20)(H,21,22)
InChIKeyJWDJQRVLSYDYNT-UHFFFAOYSA-N
XLogP0.21
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-2-hydroxy-3-[[2-(4-piperazin-1-ylcyclohexyl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76901722
(3R)-2-hydroxy-3-(piperidine-4-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 86269573
(3R)-2-hydroxy-3-(2-oxo-3-piperidin-4-ylpropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 153070693
3-[[2-[4-(2-aminoethylcarbamoylamino)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90204694
(3R)-3-[[2-[4-(2-aminoethylamino)cycloheptyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76901533
2-hydroxy-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90461286
(3R)-3-[[2-[4-[[2-(aminomethyl)phenyl]methylamino]cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76900974
(3R)-3-[[2-[3,5-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90275789
2-hydroxy-3-[[2-[3-[[2-(methylamino)ethylamino]methyl]cyclohexyl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 123338417
2-hydroxy-3-(5-oxohexanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 131749729
2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271137
(3R)-3-(3-acetamidopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140739648

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(2-piperidin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of 2-hydroxy-3-[(2-piperidin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 154053617) is 2-hydroxy-3-[(2-piperidin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for 2-hydroxy-3-[(2-piperidin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for 2-hydroxy-3-[(2-piperidin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(CC1CCNCC1)NC1Cc2cccc(C(=O)O)c2OB1O.
What is the InChIKey of 2-hydroxy-3-[(2-piperidin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is JWDJQRVLSYDYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BN2O5/c20-14(8-10-4-6-18-7-5-10)19-13-9-11-2-1-3-12(16(21)22)15(11)24-17(13)23/h1-3,10,13,18,23H,4-9H2,(H,19,20)(H,21,22).
What are the key properties of 2-hydroxy-3-[(2-piperidin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
2-hydroxy-3-[(2-piperidin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 332.17 g/mol, XLogP of 0.21, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(2-piperidin-4-ylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 154053617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).