(3-aminophenyl)boronic acid;methyl (2S)-3-(4-bromophenoxy)-2-methylpropanoate

C17H21BBrNO5 — CID 91193222

IUPAC(3-aminophenyl)boronic acid;methyl (2S)-3-(4-bromophenoxy)-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)COc1ccc(Br)cc1.Nc1cccc(B(O)O)c1
InChIInChI=1S/C11H13BrO3.C6H8BNO2/c1-8(11(13)14-2)7-15-10-5-3-9(12)4-6-10;8-6-3-1-2-5(4-6)7(9)10/h3-6,8H,7H2,1-2H3;1-4,9-10H,8H2/t8-;/m0./s1
InChIKeyPRMULUKGIOBKGA-QRPNPIFTSA-N
MW410.07 g/mol
LogP1.59
Rot. Bonds5

About (3-aminophenyl)boronic acid;methyl (2S)-3-(4-bromophenoxy)-2-methylpropanoate

(3-aminophenyl)boronic acid;methyl (2S)-3-(4-bromophenoxy)-2-methylpropanoate (PubChem CID 91193222) has the molecular formula C17H21BBrNO5 and a molecular weight of 410.07 g/mol. Its IUPAC name is (3-aminophenyl)boronic acid;methyl (2S)-3-(4-bromophenoxy)-2-methylpropanoate.

Molecular Properties

Compound Name(3-aminophenyl)boronic acid;methyl (2S)-3-(4-bromophenoxy)-2-methylpropanoate
PubChem CID91193222
Molecular FormulaC17H21BBrNO5
Molecular Weight410.07 g/mol
Exact Mass409.07
IUPAC Name(3-aminophenyl)boronic acid;methyl (2S)-3-(4-bromophenoxy)-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)COc1ccc(Br)cc1.Nc1cccc(B(O)O)c1
InChIInChI=1S/C11H13BrO3.C6H8BNO2/c1-8(11(13)14-2)7-15-10-5-3-9(12)4-6-10;8-6-3-1-2-5(4-6)7(9)10/h3-6,8H,7H2,1-2H3;1-4,9-10H,8H2/t8-;/m0./s1
InChIKeyPRMULUKGIOBKGA-QRPNPIFTSA-N
XLogP1.59
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.07
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3-aminophenyl)boronic acid;methyl (2S)-3-(4-bromophenoxy)-2-methylpropanoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 3-(4-iodophenoxy)-2-methylpropanoate
CID 43538009
methyl 3-(4-chlorophenoxy)-2-methylpropanoate
CID 43537622
methyl 3-(3-carbamoylphenoxy)-2-methylpropanoate
CID 43537890
methyl 2-methyl-3-(4-propanoylphenoxy)propanoate
CID 43537743
(3-aminophenyl)boronic acid;butanedioic acid
CID 158531644
2-(4-bromophenoxy)ethyl 3-aminobenzoate
CID 60665379
methyl 3-(3-chloro-4-fluorophenoxy)-2-methylpropanoate
CID 43402742
methyl 2-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate
CID 60910249
methyl 3-(3-bromoanilino)-2-methylpropanoate
CID 43538528
methyl 2-bromo-3-(4-methoxyphenoxy)propanoate
CID 81091606
(4S)-5-(4-bromophenoxy)-4-methylpentanamide
CID 167532767
4-amino-4-oxobutanoic acid;(3-aminophenyl)boronic acid
CID 86753297

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)boronic acid;methyl (2S)-3-(4-bromophenoxy)-2-methylpropanoate?
The IUPAC name of (3-aminophenyl)boronic acid;methyl (2S)-3-(4-bromophenoxy)-2-methylpropanoate (CID 91193222) is (3-aminophenyl)boronic acid;methyl (2S)-3-(4-bromophenoxy)-2-methylpropanoate.
What is the SMILES notation for (3-aminophenyl)boronic acid;methyl (2S)-3-(4-bromophenoxy)-2-methylpropanoate?
The canonical SMILES for (3-aminophenyl)boronic acid;methyl (2S)-3-(4-bromophenoxy)-2-methylpropanoate is COC(=O)[C@@H](C)COc1ccc(Br)cc1.Nc1cccc(B(O)O)c1.
What is the InChIKey of (3-aminophenyl)boronic acid;methyl (2S)-3-(4-bromophenoxy)-2-methylpropanoate?
The InChIKey is PRMULUKGIOBKGA-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H13BrO3.C6H8BNO2/c1-8(11(13)14-2)7-15-10-5-3-9(12)4-6-10;8-6-3-1-2-5(4-6)7(9)10/h3-6,8H,7H2,1-2H3;1-4,9-10H,8H2/t8-;/m0./s1.
What are the key properties of (3-aminophenyl)boronic acid;methyl (2S)-3-(4-bromophenoxy)-2-methylpropanoate?
(3-aminophenyl)boronic acid;methyl (2S)-3-(4-bromophenoxy)-2-methylpropanoate has a molecular weight of 410.07 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)boronic acid;methyl (2S)-3-(4-bromophenoxy)-2-methylpropanoate is sourced from PubChem (CID 91193222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).