[2-[[(1-methoxy-1-oxohexan-2-yl)amino]methyl]thiophen-3-yl]boronic acid

C12H20BNO4S — CID 71126532

IUPAC[2-[[(1-methoxy-1-oxohexan-2-yl)amino]methyl]thiophen-3-yl]boronic acid
SMILESCCCCC(NCc1sccc1B(O)O)C(=O)OC
InChIInChI=1S/C12H20BNO4S/c1-3-4-5-10(12(15)18-2)14-8-11-9(13(16)17)6-7-19-11/h6-7,10,14,16-17H,3-5,8H2,1-2H3
InChIKeyQZYHLAUCRZPORG-UHFFFAOYSA-N
MW285.17 g/mol
LogP0.25
Rot. Bonds8

About [2-[[(1-methoxy-1-oxohexan-2-yl)amino]methyl]thiophen-3-yl]boronic acid

[2-[[(1-methoxy-1-oxohexan-2-yl)amino]methyl]thiophen-3-yl]boronic acid (PubChem CID 71126532) has the molecular formula C12H20BNO4S and a molecular weight of 285.17 g/mol. Its IUPAC name is [2-[[(1-methoxy-1-oxohexan-2-yl)amino]methyl]thiophen-3-yl]boronic acid.

Molecular Properties

Compound Name[2-[[(1-methoxy-1-oxohexan-2-yl)amino]methyl]thiophen-3-yl]boronic acid
PubChem CID71126532
Molecular FormulaC12H20BNO4S
Molecular Weight285.17 g/mol
Exact Mass285.12
IUPAC Name[2-[[(1-methoxy-1-oxohexan-2-yl)amino]methyl]thiophen-3-yl]boronic acid
SMILESCCCCC(NCc1sccc1B(O)O)C(=O)OC
InChIInChI=1S/C12H20BNO4S/c1-3-4-5-10(12(15)18-2)14-8-11-9(13(16)17)6-7-19-11/h6-7,10,14,16-17H,3-5,8H2,1-2H3
InChIKeyQZYHLAUCRZPORG-UHFFFAOYSA-N
XLogP0.25
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[[(1-methoxy-1-oxohexan-2-yl)amino]methyl]thiophen-3-yl]boronic acid with MolForge

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Related Compounds

methyl 2-[(3-ethylthiophen-2-yl)methylamino]hexanoate
CID 103868511
methyl 2-[(3-bromothiophen-2-yl)methylamino]hexanoate
CID 103868448
methyl 2-[(2-fluorophenyl)methylamino]hexanoate
CID 113268584
ethyl 2-(thiophen-2-ylmethylamino)hexanoate
CID 61353160
methyl 2-[[2-(trifluoromethyl)phenyl]methylamino]hexanoate
CID 103868443
methyl 2-(2-bromoprop-2-enylamino)hexanoate
CID 103264452
methyl 2-(2-phenylethylamino)hexanoate
CID 103868302
ethyl 2-(thiophen-2-ylmethylamino)heptanoate
CID 54895021
methyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]hexanoate
CID 103248619
ethyl 2-(thiophen-2-ylmethylamino)nonanoate
CID 63523767
methyl 2-(3-phenylpropylamino)hexanoate
CID 113341951
methyl 2-(but-2-ynylamino)hexanoate
CID 103868535

Frequently Asked Questions

What is the IUPAC name of [2-[[(1-methoxy-1-oxohexan-2-yl)amino]methyl]thiophen-3-yl]boronic acid?
The IUPAC name of [2-[[(1-methoxy-1-oxohexan-2-yl)amino]methyl]thiophen-3-yl]boronic acid (CID 71126532) is [2-[[(1-methoxy-1-oxohexan-2-yl)amino]methyl]thiophen-3-yl]boronic acid.
What is the SMILES notation for [2-[[(1-methoxy-1-oxohexan-2-yl)amino]methyl]thiophen-3-yl]boronic acid?
The canonical SMILES for [2-[[(1-methoxy-1-oxohexan-2-yl)amino]methyl]thiophen-3-yl]boronic acid is CCCCC(NCc1sccc1B(O)O)C(=O)OC.
What is the InChIKey of [2-[[(1-methoxy-1-oxohexan-2-yl)amino]methyl]thiophen-3-yl]boronic acid?
The InChIKey is QZYHLAUCRZPORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BNO4S/c1-3-4-5-10(12(15)18-2)14-8-11-9(13(16)17)6-7-19-11/h6-7,10,14,16-17H,3-5,8H2,1-2H3.
What are the key properties of [2-[[(1-methoxy-1-oxohexan-2-yl)amino]methyl]thiophen-3-yl]boronic acid?
[2-[[(1-methoxy-1-oxohexan-2-yl)amino]methyl]thiophen-3-yl]boronic acid has a molecular weight of 285.17 g/mol, XLogP of 0.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1-methoxy-1-oxohexan-2-yl)amino]methyl]thiophen-3-yl]boronic acid is sourced from PubChem (CID 71126532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).