[(1R)-1-amino-2-(4-methoxyphenyl)ethyl]boronic acid

C9H14BNO3 — CID 129319392

IUPAC[(1R)-1-amino-2-(4-methoxyphenyl)ethyl]boronic acid
SMILESCOc1ccc(C[C@H](N)B(O)O)cc1
InChIInChI=1S/C9H14BNO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9,12-13H,6,11H2,1H3/t9-/m0/s1
InChIKeyZMMVCGICGMPSEP-VIFPVBQESA-N
MW195.03 g/mol
LogP-0.42
Rot. Bonds4

About [(1R)-1-amino-2-(4-methoxyphenyl)ethyl]boronic acid

[(1R)-1-amino-2-(4-methoxyphenyl)ethyl]boronic acid (PubChem CID 129319392) has the molecular formula C9H14BNO3 and a molecular weight of 195.03 g/mol. Its IUPAC name is [(1R)-1-amino-2-(4-methoxyphenyl)ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-amino-2-(4-methoxyphenyl)ethyl]boronic acid
PubChem CID129319392
Molecular FormulaC9H14BNO3
Molecular Weight195.03 g/mol
Exact Mass195.11
IUPAC Name[(1R)-1-amino-2-(4-methoxyphenyl)ethyl]boronic acid
SMILESCOc1ccc(C[C@H](N)B(O)O)cc1
InChIInChI=1S/C9H14BNO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9,12-13H,6,11H2,1H3/t9-/m0/s1
InChIKeyZMMVCGICGMPSEP-VIFPVBQESA-N
XLogP-0.42
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.03
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(4-methoxyphenyl)propan-1-ol
CID 14412118
(2S)-2-amino-3-(4-methoxyphenyl)propan-1-ol
CID 11788635
(2S)-2-amino-3-(4-methoxyphenyl)propan-1-ol;hydrochloride
CID 131875869
(2S)-2-amino-3-(4-methoxyphenyl)propane-1,1-diol
CID 130242528
(3R)-3-amino-4-(4-methoxyphenyl)butan-2-one;ethane
CID 143607280
2-fluoro-3-(4-methoxyphenyl)propan-1-amine
CID 84718779
(2S)-1-chloro-3-(4-methoxyphenyl)propan-2-amine
CID 89360253
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
(2S)-2-amino-3-[4-(4-methoxyphenoxy)phenyl]propan-1-ol;hydrochloride
CID 24815980
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
1-amino-2-[(4-methoxyphenyl)methyl]butan-1-ol
CID 70266735
2-[(4-methoxyphenyl)methyl]propane-1,3-diol
CID 11008852

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-amino-2-(4-methoxyphenyl)ethyl]boronic acid?
The IUPAC name of [(1R)-1-amino-2-(4-methoxyphenyl)ethyl]boronic acid (CID 129319392) is [(1R)-1-amino-2-(4-methoxyphenyl)ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-amino-2-(4-methoxyphenyl)ethyl]boronic acid?
The canonical SMILES for [(1R)-1-amino-2-(4-methoxyphenyl)ethyl]boronic acid is COc1ccc(C[C@H](N)B(O)O)cc1.
What is the InChIKey of [(1R)-1-amino-2-(4-methoxyphenyl)ethyl]boronic acid?
The InChIKey is ZMMVCGICGMPSEP-VIFPVBQESA-N. The full InChI is InChI=1S/C9H14BNO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9,12-13H,6,11H2,1H3/t9-/m0/s1.
What are the key properties of [(1R)-1-amino-2-(4-methoxyphenyl)ethyl]boronic acid?
[(1R)-1-amino-2-(4-methoxyphenyl)ethyl]boronic acid has a molecular weight of 195.03 g/mol, XLogP of -0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-amino-2-(4-methoxyphenyl)ethyl]boronic acid is sourced from PubChem (CID 129319392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).