methyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]amino]propanoate

C19H25BN2O4 — CID 90387798

IUPACmethyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]amino]propanoate
SMILESCOC(=O)CCNc1cc(B2OC(C)(C)C(C)(C)O2)c2ccccc2n1
InChIInChI=1S/C19H25BN2O4/c1-18(2)19(3,4)26-20(25-18)14-12-16(21-11-10-17(23)24-5)22-15-9-7-6-8-13(14)15/h6-9,12H,10-11H2,1-5H3,(H,21,22)
InChIKeyBJPBHBRNLMVZTL-UHFFFAOYSA-N
MW356.23 g/mol
LogP2.51
Rot. Bonds5

About methyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]amino]propanoate

methyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]amino]propanoate (PubChem CID 90387798) has the molecular formula C19H25BN2O4 and a molecular weight of 356.23 g/mol. Its IUPAC name is methyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]amino]propanoate
PubChem CID90387798
Molecular FormulaC19H25BN2O4
Molecular Weight356.23 g/mol
Exact Mass356.19
IUPAC Namemethyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]amino]propanoate
SMILESCOC(=O)CCNc1cc(B2OC(C)(C)C(C)(C)O2)c2ccccc2n1
InChIInChI=1S/C19H25BN2O4/c1-18(2)19(3,4)26-20(25-18)14-12-16(21-11-10-17(23)24-5)22-15-9-7-6-8-13(14)15/h6-9,12H,10-11H2,1-5H3,(H,21,22)
InChIKeyBJPBHBRNLMVZTL-UHFFFAOYSA-N
XLogP2.51
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]amino]propanoate 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 methyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]amino]propanoate?
The IUPAC name of methyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]amino]propanoate (CID 90387798) is methyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]amino]propanoate is COC(=O)CCNc1cc(B2OC(C)(C)C(C)(C)O2)c2ccccc2n1.
What is the InChIKey of methyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]amino]propanoate?
The InChIKey is BJPBHBRNLMVZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BN2O4/c1-18(2)19(3,4)26-20(25-18)14-12-16(21-11-10-17(23)24-5)22-15-9-7-6-8-13(14)15/h6-9,12H,10-11H2,1-5H3,(H,21,22).
What are the key properties of methyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]amino]propanoate?
methyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]amino]propanoate has a molecular weight of 356.23 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]amino]propanoate is sourced from PubChem (CID 90387798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).