methyl 2-(oxoboranylmethylideneamino)butanoate

C6H10BNO3 — CID 59131865

IUPACmethyl 2-(oxoboranylmethylideneamino)butanoate
SMILESCCC(/N=C/B=O)C(=O)OC
InChIInChI=1S/C6H10BNO3/c1-3-5(6(9)11-2)8-4-7-10/h4-5H,3H2,1-2H3/b8-4+
InChIKeyKAWDDRZKZNMXIF-XBXARRHUSA-N
MW154.96 g/mol
LogP0.02
Rot. Bonds4

About methyl 2-(oxoboranylmethylideneamino)butanoate

methyl 2-(oxoboranylmethylideneamino)butanoate (PubChem CID 59131865) has the molecular formula C6H10BNO3 and a molecular weight of 154.96 g/mol. Its IUPAC name is methyl 2-(oxoboranylmethylideneamino)butanoate.

Molecular Properties

Compound Namemethyl 2-(oxoboranylmethylideneamino)butanoate
PubChem CID59131865
Molecular FormulaC6H10BNO3
Molecular Weight154.96 g/mol
Exact Mass155.08
IUPAC Namemethyl 2-(oxoboranylmethylideneamino)butanoate
SMILESCCC(/N=C/B=O)C(=O)OC
InChIInChI=1S/C6H10BNO3/c1-3-5(6(9)11-2)8-4-7-10/h4-5H,3H2,1-2H3/b8-4+
InChIKeyKAWDDRZKZNMXIF-XBXARRHUSA-N
XLogP0.02
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.96
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(oxoboranylmethylideneamino)butanoate?
The IUPAC name of methyl 2-(oxoboranylmethylideneamino)butanoate (CID 59131865) is methyl 2-(oxoboranylmethylideneamino)butanoate.
What is the SMILES notation for methyl 2-(oxoboranylmethylideneamino)butanoate?
The canonical SMILES for methyl 2-(oxoboranylmethylideneamino)butanoate is CCC(/N=C/B=O)C(=O)OC.
What is the InChIKey of methyl 2-(oxoboranylmethylideneamino)butanoate?
The InChIKey is KAWDDRZKZNMXIF-XBXARRHUSA-N. The full InChI is InChI=1S/C6H10BNO3/c1-3-5(6(9)11-2)8-4-7-10/h4-5H,3H2,1-2H3/b8-4+.
What are the key properties of methyl 2-(oxoboranylmethylideneamino)butanoate?
methyl 2-(oxoboranylmethylideneamino)butanoate has a molecular weight of 154.96 g/mol, XLogP of 0.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(oxoboranylmethylideneamino)butanoate is sourced from PubChem (CID 59131865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).