2-[(1R)-2-(3-chlorophenyl)-1-fluoro-2-oxoethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

C13H12BClFNO5 — CID 162407416

IUPAC2-[(1R)-2-(3-chlorophenyl)-1-fluoro-2-oxoethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB([C@@H](F)C(=O)c2cccc(Cl)c2)OC(=O)C1
InChIInChI=1S/C13H12BClFNO5/c1-17-6-10(18)21-14(22-11(19)7-17)13(16)12(20)8-3-2-4-9(15)5-8/h2-5,13H,6-7H2,1H3/t13-/m0/s1
InChIKeyZIPVXEDDRBMNGL-ZDUSSCGKSA-N
MW327.50 g/mol
LogP0.92
Rot. Bonds3

About 2-[(1R)-2-(3-chlorophenyl)-1-fluoro-2-oxoethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

2-[(1R)-2-(3-chlorophenyl)-1-fluoro-2-oxoethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 162407416) has the molecular formula C13H12BClFNO5 and a molecular weight of 327.50 g/mol. Its IUPAC name is 2-[(1R)-2-(3-chlorophenyl)-1-fluoro-2-oxoethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name2-[(1R)-2-(3-chlorophenyl)-1-fluoro-2-oxoethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID162407416
Molecular FormulaC13H12BClFNO5
Molecular Weight327.50 g/mol
Exact Mass327.05
IUPAC Name2-[(1R)-2-(3-chlorophenyl)-1-fluoro-2-oxoethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB([C@@H](F)C(=O)c2cccc(Cl)c2)OC(=O)C1
InChIInChI=1S/C13H12BClFNO5/c1-17-6-10(18)21-14(22-11(19)7-17)13(16)12(20)8-3-2-4-9(15)5-8/h2-5,13H,6-7H2,1H3/t13-/m0/s1
InChIKeyZIPVXEDDRBMNGL-ZDUSSCGKSA-N
XLogP0.92
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.50
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(1R)-2-(3-chlorophenyl)-1-fluoro-2-oxoethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione 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 2-[(1R)-2-(3-chlorophenyl)-1-fluoro-2-oxoethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 2-[(1R)-2-(3-chlorophenyl)-1-fluoro-2-oxoethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (CID 162407416) is 2-[(1R)-2-(3-chlorophenyl)-1-fluoro-2-oxoethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 2-[(1R)-2-(3-chlorophenyl)-1-fluoro-2-oxoethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 2-[(1R)-2-(3-chlorophenyl)-1-fluoro-2-oxoethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is CN1CC(=O)OB([C@@H](F)C(=O)c2cccc(Cl)c2)OC(=O)C1.
What is the InChIKey of 2-[(1R)-2-(3-chlorophenyl)-1-fluoro-2-oxoethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is ZIPVXEDDRBMNGL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H12BClFNO5/c1-17-6-10(18)21-14(22-11(19)7-17)13(16)12(20)8-3-2-4-9(15)5-8/h2-5,13H,6-7H2,1H3/t13-/m0/s1.
What are the key properties of 2-[(1R)-2-(3-chlorophenyl)-1-fluoro-2-oxoethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
2-[(1R)-2-(3-chlorophenyl)-1-fluoro-2-oxoethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 327.50 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-(3-chlorophenyl)-1-fluoro-2-oxoethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 162407416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).