[(3S)-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine

C10H14BNO3 — CID 66695377

IUPAC[(3S)-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine
SMILESCCOc1cccc2c1B(O)O[C@@H]2CN
InChIInChI=1S/C10H14BNO3/c1-2-14-8-5-3-4-7-9(6-12)15-11(13)10(7)8/h3-5,9,13H,2,6,12H2,1H3/t9-/m1/s1
InChIKeyWRMYHOIYCNROHI-SECBINFHSA-N
MW207.04 g/mol
LogP-0.20
Rot. Bonds3

About [(3S)-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine

[(3S)-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine (PubChem CID 66695377) has the molecular formula C10H14BNO3 and a molecular weight of 207.04 g/mol. Its IUPAC name is [(3S)-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine.

Molecular Properties

Compound Name[(3S)-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine
PubChem CID66695377
Molecular FormulaC10H14BNO3
Molecular Weight207.04 g/mol
Exact Mass207.11
IUPAC Name[(3S)-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine
SMILESCCOc1cccc2c1B(O)O[C@@H]2CN
InChIInChI=1S/C10H14BNO3/c1-2-14-8-5-3-4-7-9(6-12)15-11(13)10(7)8/h3-5,9,13H,2,6,12H2,1H3/t9-/m1/s1
InChIKeyWRMYHOIYCNROHI-SECBINFHSA-N
XLogP-0.20
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.04
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine?
The IUPAC name of [(3S)-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine (CID 66695377) is [(3S)-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine.
What is the SMILES notation for [(3S)-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine?
The canonical SMILES for [(3S)-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine is CCOc1cccc2c1B(O)O[C@@H]2CN.
What is the InChIKey of [(3S)-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine?
The InChIKey is WRMYHOIYCNROHI-SECBINFHSA-N. The full InChI is InChI=1S/C10H14BNO3/c1-2-14-8-5-3-4-7-9(6-12)15-11(13)10(7)8/h3-5,9,13H,2,6,12H2,1H3/t9-/m1/s1.
What are the key properties of [(3S)-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine?
[(3S)-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine has a molecular weight of 207.04 g/mol, XLogP of -0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-7-ethoxy-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine is sourced from PubChem (CID 66695377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).