[(3-methoxyphenyl)-phenylboranyl] 2-aminopropanoate

C16H18BNO3 — CID 70916167

IUPAC[(3-methoxyphenyl)-phenylboranyl] 2-aminopropanoate
SMILESCOc1cccc(B(OC(=O)C(C)N)c2ccccc2)c1
InChIInChI=1S/C16H18BNO3/c1-12(18)16(19)21-17(13-7-4-3-5-8-13)14-9-6-10-15(11-14)20-2/h3-12H,18H2,1-2H3
InChIKeyZLBRVLVBANNQGB-UHFFFAOYSA-N
MW283.14 g/mol
LogP0.69
Rot. Bonds5

About [(3-methoxyphenyl)-phenylboranyl] 2-aminopropanoate

[(3-methoxyphenyl)-phenylboranyl] 2-aminopropanoate (PubChem CID 70916167) has the molecular formula C16H18BNO3 and a molecular weight of 283.14 g/mol. Its IUPAC name is [(3-methoxyphenyl)-phenylboranyl] 2-aminopropanoate.

Molecular Properties

Compound Name[(3-methoxyphenyl)-phenylboranyl] 2-aminopropanoate
PubChem CID70916167
Molecular FormulaC16H18BNO3
Molecular Weight283.14 g/mol
Exact Mass283.14
IUPAC Name[(3-methoxyphenyl)-phenylboranyl] 2-aminopropanoate
SMILESCOc1cccc(B(OC(=O)C(C)N)c2ccccc2)c1
InChIInChI=1S/C16H18BNO3/c1-12(18)16(19)21-17(13-7-4-3-5-8-13)14-9-6-10-15(11-14)20-2/h3-12H,18H2,1-2H3
InChIKeyZLBRVLVBANNQGB-UHFFFAOYSA-N
XLogP0.69
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.14
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3-methoxyphenyl)-phenylboranyl] 2-aminopropanoate?
The IUPAC name of [(3-methoxyphenyl)-phenylboranyl] 2-aminopropanoate (CID 70916167) is [(3-methoxyphenyl)-phenylboranyl] 2-aminopropanoate.
What is the SMILES notation for [(3-methoxyphenyl)-phenylboranyl] 2-aminopropanoate?
The canonical SMILES for [(3-methoxyphenyl)-phenylboranyl] 2-aminopropanoate is COc1cccc(B(OC(=O)C(C)N)c2ccccc2)c1.
What is the InChIKey of [(3-methoxyphenyl)-phenylboranyl] 2-aminopropanoate?
The InChIKey is ZLBRVLVBANNQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BNO3/c1-12(18)16(19)21-17(13-7-4-3-5-8-13)14-9-6-10-15(11-14)20-2/h3-12H,18H2,1-2H3.
What are the key properties of [(3-methoxyphenyl)-phenylboranyl] 2-aminopropanoate?
[(3-methoxyphenyl)-phenylboranyl] 2-aminopropanoate has a molecular weight of 283.14 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-methoxyphenyl)-phenylboranyl] 2-aminopropanoate is sourced from PubChem (CID 70916167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).