[3-amino-5-(2-methoxyethoxycarbonyl)phenyl]boronic acid

C10H14BNO5 — CID 57487814

IUPAC[3-amino-5-(2-methoxyethoxycarbonyl)phenyl]boronic acid
SMILESCOCCOC(=O)c1cc(N)cc(B(O)O)c1
InChIInChI=1S/C10H14BNO5/c1-16-2-3-17-10(13)7-4-8(11(14)15)6-9(12)5-7/h4-6,14-15H,2-3,12H2,1H3
InChIKeyXQJFXALAYOMWLY-UHFFFAOYSA-N
MW239.04 g/mol
LogP-1.25
Rot. Bonds5

About [3-amino-5-(2-methoxyethoxycarbonyl)phenyl]boronic acid

[3-amino-5-(2-methoxyethoxycarbonyl)phenyl]boronic acid (PubChem CID 57487814) has the molecular formula C10H14BNO5 and a molecular weight of 239.04 g/mol. Its IUPAC name is [3-amino-5-(2-methoxyethoxycarbonyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-amino-5-(2-methoxyethoxycarbonyl)phenyl]boronic acid
PubChem CID57487814
Molecular FormulaC10H14BNO5
Molecular Weight239.04 g/mol
Exact Mass239.10
IUPAC Name[3-amino-5-(2-methoxyethoxycarbonyl)phenyl]boronic acid
SMILESCOCCOC(=O)c1cc(N)cc(B(O)O)c1
InChIInChI=1S/C10H14BNO5/c1-16-2-3-17-10(13)7-4-8(11(14)15)6-9(12)5-7/h4-6,14-15H,2-3,12H2,1H3
InChIKeyXQJFXALAYOMWLY-UHFFFAOYSA-N
XLogP-1.25
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.04
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-methoxyhexyl 3,5-diaminobenzoate
CID 143490079
4-methoxybutyl 3-amino-5-bromobenzoate
CID 113437101
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952
[3-amino-5-(dimethylcarbamoyl)phenyl]boronic acid
CID 74890396
2-benzoyloxyethyl 3,5-diaminobenzoate
CID 21249778
2-(2-methylprop-2-enoyloxy)ethyl 3,5-diaminobenzoate
CID 2306460
(4-methoxy-4-oxobutyl) 3,5-diaminobenzoate
CID 61321796
decyl 3,5-diaminobenzoate
CID 22501528
2-methoxyethyl 3-amino-5-fluoro-4-methylbenzoate
CID 61309264
(4-methoxy-3-oxopent-4-enyl) 3,5-diaminobenzoate
CID 154623649
2-methoxyethyl 3-chlorosulfonylbenzoate
CID 16770984
2-methoxyethyl 3-chlorosulfonyl-5-methylbenzoate
CID 65375465

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(2-methoxyethoxycarbonyl)phenyl]boronic acid?
The IUPAC name of [3-amino-5-(2-methoxyethoxycarbonyl)phenyl]boronic acid (CID 57487814) is [3-amino-5-(2-methoxyethoxycarbonyl)phenyl]boronic acid.
What is the SMILES notation for [3-amino-5-(2-methoxyethoxycarbonyl)phenyl]boronic acid?
The canonical SMILES for [3-amino-5-(2-methoxyethoxycarbonyl)phenyl]boronic acid is COCCOC(=O)c1cc(N)cc(B(O)O)c1.
What is the InChIKey of [3-amino-5-(2-methoxyethoxycarbonyl)phenyl]boronic acid?
The InChIKey is XQJFXALAYOMWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BNO5/c1-16-2-3-17-10(13)7-4-8(11(14)15)6-9(12)5-7/h4-6,14-15H,2-3,12H2,1H3.
What are the key properties of [3-amino-5-(2-methoxyethoxycarbonyl)phenyl]boronic acid?
[3-amino-5-(2-methoxyethoxycarbonyl)phenyl]boronic acid has a molecular weight of 239.04 g/mol, XLogP of -1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(2-methoxyethoxycarbonyl)phenyl]boronic acid is sourced from PubChem (CID 57487814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).