ethyl 2-[(1-methyl-3H-2,1-benzoxaborol-6-yl)oxy]butanoate

C14H19BO4 — CID 167587834

IUPACethyl 2-[(1-methyl-3H-2,1-benzoxaborol-6-yl)oxy]butanoate
SMILESCCOC(=O)C(CC)Oc1ccc2c(c1)B(C)OC2
InChIInChI=1S/C14H19BO4/c1-4-13(14(16)17-5-2)19-11-7-6-10-9-18-15(3)12(10)8-11/h6-8,13H,4-5,9H2,1-3H3
InChIKeySTBHVDDWUWGOGB-UHFFFAOYSA-N
MW262.11 g/mol
LogP1.77
Rot. Bonds5

About ethyl 2-[(1-methyl-3H-2,1-benzoxaborol-6-yl)oxy]butanoate

ethyl 2-[(1-methyl-3H-2,1-benzoxaborol-6-yl)oxy]butanoate (PubChem CID 167587834) has the molecular formula C14H19BO4 and a molecular weight of 262.11 g/mol. Its IUPAC name is ethyl 2-[(1-methyl-3H-2,1-benzoxaborol-6-yl)oxy]butanoate.

Molecular Properties

Compound Nameethyl 2-[(1-methyl-3H-2,1-benzoxaborol-6-yl)oxy]butanoate
PubChem CID167587834
Molecular FormulaC14H19BO4
Molecular Weight262.11 g/mol
Exact Mass262.14
IUPAC Nameethyl 2-[(1-methyl-3H-2,1-benzoxaborol-6-yl)oxy]butanoate
SMILESCCOC(=O)C(CC)Oc1ccc2c(c1)B(C)OC2
InChIInChI=1S/C14H19BO4/c1-4-13(14(16)17-5-2)19-11-7-6-10-9-18-15(3)12(10)8-11/h6-8,13H,4-5,9H2,1-3H3
InChIKeySTBHVDDWUWGOGB-UHFFFAOYSA-N
XLogP1.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-methylphenoxy)butanoate
CID 64662052
ethyl 2-(4-propylphenoxy)butanoate
CID 64662863
ethyl (2S)-2-(3-bromophenoxy)butanoate
CID 40628551
ethyl 2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate
CID 4187099
ethyl 2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pentanoate
CID 83038168
ethyl (2S)-2-(4-nitrophenoxy)butanoate
CID 95358569
ethyl 2-(3-tert-butylphenoxy)butanoate
CID 63001634
ethyl 2-(3-carbamoylphenoxy)butanoate
CID 64662255
ethyl (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoate
CID 168869982
ethyl (2R)-2-(2,6-dimethylphenoxy)butanoate
CID 125470264
ethyl 2-[[5-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]butanoate
CID 64670120
ethyl 2-[3-[(1R)-1-aminoethyl]phenoxy]butanoate
CID 78996836

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-methyl-3H-2,1-benzoxaborol-6-yl)oxy]butanoate?
The IUPAC name of ethyl 2-[(1-methyl-3H-2,1-benzoxaborol-6-yl)oxy]butanoate (CID 167587834) is ethyl 2-[(1-methyl-3H-2,1-benzoxaborol-6-yl)oxy]butanoate.
What is the SMILES notation for ethyl 2-[(1-methyl-3H-2,1-benzoxaborol-6-yl)oxy]butanoate?
The canonical SMILES for ethyl 2-[(1-methyl-3H-2,1-benzoxaborol-6-yl)oxy]butanoate is CCOC(=O)C(CC)Oc1ccc2c(c1)B(C)OC2.
What is the InChIKey of ethyl 2-[(1-methyl-3H-2,1-benzoxaborol-6-yl)oxy]butanoate?
The InChIKey is STBHVDDWUWGOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BO4/c1-4-13(14(16)17-5-2)19-11-7-6-10-9-18-15(3)12(10)8-11/h6-8,13H,4-5,9H2,1-3H3.
What are the key properties of ethyl 2-[(1-methyl-3H-2,1-benzoxaborol-6-yl)oxy]butanoate?
ethyl 2-[(1-methyl-3H-2,1-benzoxaborol-6-yl)oxy]butanoate has a molecular weight of 262.11 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-methyl-3H-2,1-benzoxaborol-6-yl)oxy]butanoate is sourced from PubChem (CID 167587834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).