[2-formyl-4-(1-methoxybutan-2-ylcarbamoyl)phenyl]boronic acid

C13H18BNO5 — CID 166430542

IUPAC[2-formyl-4-(1-methoxybutan-2-ylcarbamoyl)phenyl]boronic acid
SMILESCCC(COC)NC(=O)c1ccc(B(O)O)c(C=O)c1
InChIInChI=1S/C13H18BNO5/c1-3-11(8-20-2)15-13(17)9-4-5-12(14(18)19)10(6-9)7-16/h4-7,11,18-19H,3,8H2,1-2H3,(H,15,17)
InChIKeyIIGISDABNTYLTB-UHFFFAOYSA-N
MW279.10 g/mol
LogP-0.67
Rot. Bonds7

About [2-formyl-4-(1-methoxybutan-2-ylcarbamoyl)phenyl]boronic acid

[2-formyl-4-(1-methoxybutan-2-ylcarbamoyl)phenyl]boronic acid (PubChem CID 166430542) has the molecular formula C13H18BNO5 and a molecular weight of 279.10 g/mol. Its IUPAC name is [2-formyl-4-(1-methoxybutan-2-ylcarbamoyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-formyl-4-(1-methoxybutan-2-ylcarbamoyl)phenyl]boronic acid
PubChem CID166430542
Molecular FormulaC13H18BNO5
Molecular Weight279.10 g/mol
Exact Mass279.13
IUPAC Name[2-formyl-4-(1-methoxybutan-2-ylcarbamoyl)phenyl]boronic acid
SMILESCCC(COC)NC(=O)c1ccc(B(O)O)c(C=O)c1
InChIInChI=1S/C13H18BNO5/c1-3-11(8-20-2)15-13(17)9-4-5-12(14(18)19)10(6-9)7-16/h4-7,11,18-19H,3,8H2,1-2H3,(H,15,17)
InChIKeyIIGISDABNTYLTB-UHFFFAOYSA-N
XLogP-0.67
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.10
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-1-methoxybutan-2-yl]benzamide
CID 40538172
methyl 3-(1-methoxybutan-2-ylcarbamoyl)benzoate
CID 23821566
4-hydroxy-N-[(2S)-1-methoxybutan-2-yl]-3-nitrobenzamide
CID 99576799
4-methoxy-N-(1-methoxybutan-2-yl)-3-sulfamoylbenzamide
CID 64688964
3-amino-N-(1-methoxybutan-2-yl)-4-(trifluoromethoxy)benzamide
CID 116628870
4-amino-3,5-dichloro-N-(1-methoxybutan-2-yl)benzamide
CID 82832518
2-[3-[[(2R)-1-methoxybutan-2-yl]carbamoyl]phenyl]benzamide
CID 126426614
3-amino-5-methoxy-N-(1-methoxybutan-2-yl)benzamide
CID 81091859
3-N-(4-chlorophenyl)-4-methoxy-1-N-(1-methoxybutan-2-yl)benzene-1,3-dicarboxamide
CID 23141504
3,4-difluoro-N-(1-hydroxy-3-methoxypropan-2-yl)benzamide
CID 114078926
N-(1-amino-3-methoxypropan-2-yl)-3,4-diethoxybenzamide
CID 106180328
3-amino-5-ethoxy-N-(1-methoxybutan-2-yl)benzamide
CID 81091951

Frequently Asked Questions

What is the IUPAC name of [2-formyl-4-(1-methoxybutan-2-ylcarbamoyl)phenyl]boronic acid?
The IUPAC name of [2-formyl-4-(1-methoxybutan-2-ylcarbamoyl)phenyl]boronic acid (CID 166430542) is [2-formyl-4-(1-methoxybutan-2-ylcarbamoyl)phenyl]boronic acid.
What is the SMILES notation for [2-formyl-4-(1-methoxybutan-2-ylcarbamoyl)phenyl]boronic acid?
The canonical SMILES for [2-formyl-4-(1-methoxybutan-2-ylcarbamoyl)phenyl]boronic acid is CCC(COC)NC(=O)c1ccc(B(O)O)c(C=O)c1.
What is the InChIKey of [2-formyl-4-(1-methoxybutan-2-ylcarbamoyl)phenyl]boronic acid?
The InChIKey is IIGISDABNTYLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BNO5/c1-3-11(8-20-2)15-13(17)9-4-5-12(14(18)19)10(6-9)7-16/h4-7,11,18-19H,3,8H2,1-2H3,(H,15,17).
What are the key properties of [2-formyl-4-(1-methoxybutan-2-ylcarbamoyl)phenyl]boronic acid?
[2-formyl-4-(1-methoxybutan-2-ylcarbamoyl)phenyl]boronic acid has a molecular weight of 279.10 g/mol, XLogP of -0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-formyl-4-(1-methoxybutan-2-ylcarbamoyl)phenyl]boronic acid is sourced from PubChem (CID 166430542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).