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

C11H11BClNO5 — CID 144978034

IUPAC(3R)-3-acetamido-7-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCC(=O)N[C@H]1Cc2ccc(Cl)c(C(=O)O)c2OB1O
InChIInChI=1S/C11H11BClNO5/c1-5(15)14-8-4-6-2-3-7(13)9(11(16)17)10(6)19-12(8)18/h2-3,8,18H,4H2,1H3,(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyBDXCZBSFDGCTSY-QMMMGPOBSA-N
MW283.48 g/mol
LogP0.50
Rot. Bonds2

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

(3R)-3-acetamido-7-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 144978034) has the molecular formula C11H11BClNO5 and a molecular weight of 283.48 g/mol. Its IUPAC name is (3R)-3-acetamido-7-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-acetamido-7-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID144978034
Molecular FormulaC11H11BClNO5
Molecular Weight283.48 g/mol
Exact Mass283.04
IUPAC Name(3R)-3-acetamido-7-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCC(=O)N[C@H]1Cc2ccc(Cl)c(C(=O)O)c2OB1O
InChIInChI=1S/C11H11BClNO5/c1-5(15)14-8-4-6-2-3-7(13)9(11(16)17)10(6)19-12(8)18/h2-3,8,18H,4H2,1H3,(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyBDXCZBSFDGCTSY-QMMMGPOBSA-N
XLogP0.50
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.48
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-3-acetamido-7-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-acetamido-7-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-acetamido-7-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 144978034) is (3R)-3-acetamido-7-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-acetamido-7-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-acetamido-7-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CC(=O)N[C@H]1Cc2ccc(Cl)c(C(=O)O)c2OB1O.
What is the InChIKey of (3R)-3-acetamido-7-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is BDXCZBSFDGCTSY-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11BClNO5/c1-5(15)14-8-4-6-2-3-7(13)9(11(16)17)10(6)19-12(8)18/h2-3,8,18H,4H2,1H3,(H,14,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (3R)-3-acetamido-7-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-acetamido-7-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 283.48 g/mol, XLogP of 0.50, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-acetamido-7-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 144978034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).