2-[2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetyl]-N-(2-aminoethyl)benzamide

C21H23BN2O5 — CID 157152860

IUPAC2-[2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetyl]-N-(2-aminoethyl)benzamide
SMILESCC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)c1ccccc1C(=O)NCCN)C2
InChIInChI=1S/C21H23BN2O5/c1-13(25)16-8-4-5-14-11-15(22(28)29-20(14)16)12-19(26)17-6-2-3-7-18(17)21(27)24-10-9-23/h2-8,15,28H,9-12,23H2,1H3,(H,24,27)/t15-/m1/s1
InChIKeyUHLUNNJIWFVSLG-OAHLLOKOSA-N
MW394.24 g/mol
LogP1.64
Rot. Bonds7

About 2-[2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetyl]-N-(2-aminoethyl)benzamide

2-[2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetyl]-N-(2-aminoethyl)benzamide (PubChem CID 157152860) has the molecular formula C21H23BN2O5 and a molecular weight of 394.24 g/mol. Its IUPAC name is 2-[2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetyl]-N-(2-aminoethyl)benzamide.

Molecular Properties

Compound Name2-[2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetyl]-N-(2-aminoethyl)benzamide
PubChem CID157152860
Molecular FormulaC21H23BN2O5
Molecular Weight394.24 g/mol
Exact Mass394.17
IUPAC Name2-[2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetyl]-N-(2-aminoethyl)benzamide
SMILESCC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)c1ccccc1C(=O)NCCN)C2
InChIInChI=1S/C21H23BN2O5/c1-13(25)16-8-4-5-14-11-15(22(28)29-20(14)16)12-19(26)17-6-2-3-7-18(17)21(27)24-10-9-23/h2-8,15,28H,9-12,23H2,1H3,(H,24,27)/t15-/m1/s1
InChIKeyUHLUNNJIWFVSLG-OAHLLOKOSA-N
XLogP1.64
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[2-(2-aminoethylcarbamoyl)anilino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90281603
1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-[2-aminoethyl(methyl)amino]cyclohexyl]propan-2-one
CID 158003465
2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(4-pyridin-2-ylphenyl)ethanone
CID 159194010
ethyl (3R)-2-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 159067001
ethyl (3R)-2-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 153060191
acetyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 147898063
1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(4,4-dimethylpentylamino)cyclohexyl]propan-2-one
CID 157107050
1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(3H-inden-5-yl)propan-2-one
CID 157337317
1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-[4-(3-amino-2-hydroxypropyl)triazol-1-yl]propan-2-one
CID 158497568
4-[[4-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]cyclohexyl]amino]-N'-propan-2-ylbutanimidamide
CID 157441430
(3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 149020951
(3R)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 147844111

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetyl]-N-(2-aminoethyl)benzamide?
The IUPAC name of 2-[2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetyl]-N-(2-aminoethyl)benzamide (CID 157152860) is 2-[2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetyl]-N-(2-aminoethyl)benzamide.
What is the SMILES notation for 2-[2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetyl]-N-(2-aminoethyl)benzamide?
The canonical SMILES for 2-[2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetyl]-N-(2-aminoethyl)benzamide is CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)c1ccccc1C(=O)NCCN)C2.
What is the InChIKey of 2-[2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetyl]-N-(2-aminoethyl)benzamide?
The InChIKey is UHLUNNJIWFVSLG-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23BN2O5/c1-13(25)16-8-4-5-14-11-15(22(28)29-20(14)16)12-19(26)17-6-2-3-7-18(17)21(27)24-10-9-23/h2-8,15,28H,9-12,23H2,1H3,(H,24,27)/t15-/m1/s1.
What are the key properties of 2-[2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetyl]-N-(2-aminoethyl)benzamide?
2-[2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetyl]-N-(2-aminoethyl)benzamide has a molecular weight of 394.24 g/mol, XLogP of 1.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetyl]-N-(2-aminoethyl)benzamide is sourced from PubChem (CID 157152860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).