[3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]boronic acid;2,3-dimethylbutane-2,3-diol

C17H30BNO7 — CID 158096212

IUPAC[3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]boronic acid;2,3-dimethylbutane-2,3-diol
SMILESCC(C)(C)OC(=O)c1c(N)cccc1OB(O)O.CC(C)(O)C(C)(C)O
InChIInChI=1S/C11H16BNO5.C6H14O2/c1-11(2,3)17-10(14)9-7(13)5-4-6-8(9)18-12(15)16;1-5(2,7)6(3,4)8/h4-6,15-16H,13H2,1-3H3;7-8H,1-4H3
InChIKeyFORUYPKTQYZPCR-UHFFFAOYSA-N
MW371.24 g/mol
LogP1.10
Rot. Bonds4

About [3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]boronic acid;2,3-dimethylbutane-2,3-diol

[3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]boronic acid;2,3-dimethylbutane-2,3-diol (PubChem CID 158096212) has the molecular formula C17H30BNO7 and a molecular weight of 371.24 g/mol. Its IUPAC name is [3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]boronic acid;2,3-dimethylbutane-2,3-diol.

Molecular Properties

Compound Name[3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]boronic acid;2,3-dimethylbutane-2,3-diol
PubChem CID158096212
Molecular FormulaC17H30BNO7
Molecular Weight371.24 g/mol
Exact Mass371.21
IUPAC Name[3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]boronic acid;2,3-dimethylbutane-2,3-diol
SMILESCC(C)(C)OC(=O)c1c(N)cccc1OB(O)O.CC(C)(O)C(C)(C)O
InChIInChI=1S/C11H16BNO5.C6H14O2/c1-11(2,3)17-10(14)9-7(13)5-4-6-8(9)18-12(15)16;1-5(2,7)6(3,4)8/h4-6,15-16H,13H2,1-3H3;7-8H,1-4H3
InChIKeyFORUYPKTQYZPCR-UHFFFAOYSA-N
XLogP1.10
TPSA142.47 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.24
LogP ≤ 51.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]boronic acid;2,3-dimethylbutane-2,3-diol with MolForge

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Launch Full Analysis

Related Compounds

Methyl p-aminosalicylate
CID 77787
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CID 201474
Methyl 2-amino-6-methoxybenzoate
CID 12318577
2-Amino-6-methoxybenzoic Acid
CID 2735357
Salicylic acid, amino-, 2-hydroxyethyl ester
CID 203464
2-Amino-6-hydroxybenzoic acid
CID 13409833
Propyl 4-amino-2-hydroxybenzoate
CID 22096615
2-Amino-6-hydroxybenzoic acid hydrochloride
CID 13409834
Benzoic acid, 2-amino-3-fluoro-6-methoxy-
CID 54595880
2-amino-6-(trifluoromethoxy)benzoic Acid
CID 11096155
2-Amino-6-difluoromethoxy-benzoic acid
CID 90356480
2-Amino-6-(2,2,2-trifluoroethoxy)benzoic acid
CID 107341469

Frequently Asked Questions

What is the IUPAC name of [3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]boronic acid;2,3-dimethylbutane-2,3-diol?
The IUPAC name of [3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]boronic acid;2,3-dimethylbutane-2,3-diol (CID 158096212) is [3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]boronic acid;2,3-dimethylbutane-2,3-diol.
What is the SMILES notation for [3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]boronic acid;2,3-dimethylbutane-2,3-diol?
The canonical SMILES for [3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]boronic acid;2,3-dimethylbutane-2,3-diol is CC(C)(C)OC(=O)c1c(N)cccc1OB(O)O.CC(C)(O)C(C)(C)O.
What is the InChIKey of [3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]boronic acid;2,3-dimethylbutane-2,3-diol?
The InChIKey is FORUYPKTQYZPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BNO5.C6H14O2/c1-11(2,3)17-10(14)9-7(13)5-4-6-8(9)18-12(15)16;1-5(2,7)6(3,4)8/h4-6,15-16H,13H2,1-3H3;7-8H,1-4H3.
What are the key properties of [3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]boronic acid;2,3-dimethylbutane-2,3-diol?
[3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]boronic acid;2,3-dimethylbutane-2,3-diol has a molecular weight of 371.24 g/mol, XLogP of 1.10, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]boronic acid;2,3-dimethylbutane-2,3-diol is sourced from PubChem (CID 158096212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).