2-(2-anilinoethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

C13H17BN2O4 — CID 132542904

IUPAC2-(2-anilinoethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(CCNc2ccccc2)OC(=O)C1
InChIInChI=1S/C13H17BN2O4/c1-16-9-12(17)19-14(20-13(18)10-16)7-8-15-11-5-3-2-4-6-11/h2-6,15H,7-10H2,1H3
InChIKeyVUMXAXZGSQPZHK-UHFFFAOYSA-N
MW276.10 g/mol
LogP0.62
Rot. Bonds4

About 2-(2-anilinoethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

2-(2-anilinoethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 132542904) has the molecular formula C13H17BN2O4 and a molecular weight of 276.10 g/mol. Its IUPAC name is 2-(2-anilinoethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name2-(2-anilinoethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID132542904
Molecular FormulaC13H17BN2O4
Molecular Weight276.10 g/mol
Exact Mass276.13
IUPAC Name2-(2-anilinoethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(CCNc2ccccc2)OC(=O)C1
InChIInChI=1S/C13H17BN2O4/c1-16-9-12(17)19-14(20-13(18)10-16)7-8-15-11-5-3-2-4-6-11/h2-6,15H,7-10H2,1H3
InChIKeyVUMXAXZGSQPZHK-UHFFFAOYSA-N
XLogP0.62
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.10
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-Phenylglycine
CID 66025
N-Phenylglycine ethyl ester
CID 75190
2-(Phenylamino)propanoic acid
CID 2760357
Methyl 2-(phenylamino)acetate
CID 571509
(4-Fluoroanilino)acetic acid
CID 1133296
(2-Fluoroanilino)acetic acid
CID 5171030
Sodium N-phenylglycine
CID 23670854
phenyl-Alanine
CID 817923
N-Phenylalanine methyl ester
CID 3417283
Glycine, N-phenyl-, potassium salt (1:1)
CID 23672325
N-(4-Iodophenyl)glycine
CID 20085153
Potassium N-(4-fluorophenyl)glycinate
CID 23714846

Frequently Asked Questions

What is the IUPAC name of 2-(2-anilinoethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 2-(2-anilinoethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (CID 132542904) is 2-(2-anilinoethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 2-(2-anilinoethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 2-(2-anilinoethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is CN1CC(=O)OB(CCNc2ccccc2)OC(=O)C1.
What is the InChIKey of 2-(2-anilinoethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is VUMXAXZGSQPZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN2O4/c1-16-9-12(17)19-14(20-13(18)10-16)7-8-15-11-5-3-2-4-6-11/h2-6,15H,7-10H2,1H3.
What are the key properties of 2-(2-anilinoethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione?
2-(2-anilinoethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 276.10 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-anilinoethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 132542904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).