(3R)-3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C12H14BNO6 — CID 144978151

IUPAC(3R)-3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCOc1ccc2c(c1C(=O)O)OB(O)[C@@H](NC(C)=O)C2
InChIInChI=1S/C12H14BNO6/c1-6(15)14-9-5-7-3-4-8(19-2)10(12(16)17)11(7)20-13(9)18/h3-4,9,18H,5H2,1-2H3,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyKJLNQRKXKOYUGP-VIFPVBQESA-N
MW279.06 g/mol
LogP-0.15
Rot. Bonds3

About (3R)-3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 144978151) has the molecular formula C12H14BNO6 and a molecular weight of 279.06 g/mol. Its IUPAC name is (3R)-3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID144978151
Molecular FormulaC12H14BNO6
Molecular Weight279.06 g/mol
Exact Mass279.09
IUPAC Name(3R)-3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCOc1ccc2c(c1C(=O)O)OB(O)[C@@H](NC(C)=O)C2
InChIInChI=1S/C12H14BNO6/c1-6(15)14-9-5-7-3-4-8(19-2)10(12(16)17)11(7)20-13(9)18/h3-4,9,18H,5H2,1-2H3,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyKJLNQRKXKOYUGP-VIFPVBQESA-N
XLogP-0.15
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.06
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ledaborbactam
CID 138455079
prop-2-enyl N-[(8-formyl-7-hydroxy-2-oxochromen-4-yl)methyl]carbamate
CID 86290367
allyl(2-(8-formyl-7-hydroxy-2-oxo-2H-chromen-4-yl)ethyl)carbamate
CID 86290407
(R)-3-Butyrylamino-2-hydroxy-3,4-dihydro-2H-benzo[e][1,2]oxaborinine-8-carboxylic acid
CID 131749653
(R)-2-Hydroxy-3-(4-oxo-pentanoylamino)-3,4-dihydro-2H-benzo[e][1,2]oxaborinine-8-carboxylic acid
CID 131749657
(3R)-3-[(4-amino-4-oxobutanoyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140739679
Ledaborbactam Etzadroxil
CID 138455030
prop-2-enyl N-[3-(8-formyl-7-hydroxy-2-oxochromen-4-yl)propyl]carbamate
CID 86290408
prop-2-enyl N-[4-(8-formyl-7-hydroxy-2-oxochromen-4-yl)butyl]carbamate
CID 86290409
[(1s)-1-{[(2,6-Dimethoxyphenyl)carbonyl]amino}ethyl]boronic Acid
CID 52948893
8-[(2-Hydroxy-4-methoxybenzoyl)amino]octanoic acid
CID 10470574
N-[4-(4-acetyl-5-hydroxy-2-propylphenoxy)butyl]acetamide
CID 15747282

Frequently Asked Questions

What is the IUPAC name of (3R)-3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 144978151) is (3R)-3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is COc1ccc2c(c1C(=O)O)OB(O)[C@@H](NC(C)=O)C2.
What is the InChIKey of (3R)-3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is KJLNQRKXKOYUGP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14BNO6/c1-6(15)14-9-5-7-3-4-8(19-2)10(12(16)17)11(7)20-13(9)18/h3-4,9,18H,5H2,1-2H3,(H,14,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (3R)-3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 279.06 g/mol, XLogP of -0.15, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 144978151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).