[7-(3-aminopropoxy)-3H-2,1-benzoxaborol-1-yl] acetate

C12H16BNO4 — CID 68646385

IUPAC[7-(3-aminopropoxy)-3H-2,1-benzoxaborol-1-yl] acetate
SMILESCC(=O)OB1OCc2cccc(OCCCN)c21
InChIInChI=1S/C12H16BNO4/c1-9(15)18-13-12-10(8-17-13)4-2-5-11(12)16-7-3-6-14/h2,4-5H,3,6-8,14H2,1H3
InChIKeySDSVHVLLJMKSBG-UHFFFAOYSA-N
MW249.07 g/mol
LogP0.20
Rot. Bonds5

About [7-(3-aminopropoxy)-3H-2,1-benzoxaborol-1-yl] acetate

[7-(3-aminopropoxy)-3H-2,1-benzoxaborol-1-yl] acetate (PubChem CID 68646385) has the molecular formula C12H16BNO4 and a molecular weight of 249.07 g/mol. Its IUPAC name is [7-(3-aminopropoxy)-3H-2,1-benzoxaborol-1-yl] acetate.

Molecular Properties

Compound Name[7-(3-aminopropoxy)-3H-2,1-benzoxaborol-1-yl] acetate
PubChem CID68646385
Molecular FormulaC12H16BNO4
Molecular Weight249.07 g/mol
Exact Mass249.12
IUPAC Name[7-(3-aminopropoxy)-3H-2,1-benzoxaborol-1-yl] acetate
SMILESCC(=O)OB1OCc2cccc(OCCCN)c21
InChIInChI=1S/C12H16BNO4/c1-9(15)18-13-12-10(8-17-13)4-2-5-11(12)16-7-3-6-14/h2,4-5H,3,6-8,14H2,1H3
InChIKeySDSVHVLLJMKSBG-UHFFFAOYSA-N
XLogP0.20
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.07
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]ethanamine
CID 57451835
4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butanoic acid
CID 25131741
(2S)-2-amino-4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butan-1-ol
CID 68646373
2-[(3-oxo-1,2-dihydroinden-4-yl)oxy]ethyl acetate
CID 58241968
4-(2,3-dimethylphenoxy)butyl acetate
CID 69169507
1-[2-(8-aminooctoxy)phenyl]ethanone
CID 142412134
1-[[(3S)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-7-yl]oxy]propan-2-one
CID 59582694
3-[[26,27,28-tris(3-aminopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propan-1-amine
CID 11158060
2-[2-(2-acetyloxyethoxy)phenoxy]ethyl acetate
CID 6421422
[2-(3-aminopropoxy)-3-methoxyphenyl]-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 125179048
[2-(3-aminopropoxy)-3-methoxyphenyl]-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 125179047
N-methyl-4-(5,6,7,8-tetrahydronaphthalen-1-yloxy)butanehydrazide
CID 116820578

Frequently Asked Questions

What is the IUPAC name of [7-(3-aminopropoxy)-3H-2,1-benzoxaborol-1-yl] acetate?
The IUPAC name of [7-(3-aminopropoxy)-3H-2,1-benzoxaborol-1-yl] acetate (CID 68646385) is [7-(3-aminopropoxy)-3H-2,1-benzoxaborol-1-yl] acetate.
What is the SMILES notation for [7-(3-aminopropoxy)-3H-2,1-benzoxaborol-1-yl] acetate?
The canonical SMILES for [7-(3-aminopropoxy)-3H-2,1-benzoxaborol-1-yl] acetate is CC(=O)OB1OCc2cccc(OCCCN)c21.
What is the InChIKey of [7-(3-aminopropoxy)-3H-2,1-benzoxaborol-1-yl] acetate?
The InChIKey is SDSVHVLLJMKSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BNO4/c1-9(15)18-13-12-10(8-17-13)4-2-5-11(12)16-7-3-6-14/h2,4-5H,3,6-8,14H2,1H3.
What are the key properties of [7-(3-aminopropoxy)-3H-2,1-benzoxaborol-1-yl] acetate?
[7-(3-aminopropoxy)-3H-2,1-benzoxaborol-1-yl] acetate has a molecular weight of 249.07 g/mol, XLogP of 0.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-aminopropoxy)-3H-2,1-benzoxaborol-1-yl] acetate is sourced from PubChem (CID 68646385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).