[(3S)-1-hydroxy-3,5,6,7-tetrahydrocyclopenta[f][2,1]benzoxaborol-3-yl]methanamine

C11H14BNO2 — CID 158447214

IUPAC[(3S)-1-hydroxy-3,5,6,7-tetrahydrocyclopenta[f][2,1]benzoxaborol-3-yl]methanamine
SMILESNC[C@H]1OB(O)c2cc3c(cc21)CCC3
InChIInChI=1S/C11H14BNO2/c13-6-11-9-4-7-2-1-3-8(7)5-10(9)12(14)15-11/h4-5,11,14H,1-3,6,13H2/t11-/m1/s1
InChIKeyJYANASJRVFTRAZ-LLVKDONJSA-N
MW203.05 g/mol
LogP-0.11
Rot. Bonds1

About [(3S)-1-hydroxy-3,5,6,7-tetrahydrocyclopenta[f][2,1]benzoxaborol-3-yl]methanamine

[(3S)-1-hydroxy-3,5,6,7-tetrahydrocyclopenta[f][2,1]benzoxaborol-3-yl]methanamine (PubChem CID 158447214) has the molecular formula C11H14BNO2 and a molecular weight of 203.05 g/mol. Its IUPAC name is [(3S)-1-hydroxy-3,5,6,7-tetrahydrocyclopenta[f][2,1]benzoxaborol-3-yl]methanamine.

Molecular Properties

Compound Name[(3S)-1-hydroxy-3,5,6,7-tetrahydrocyclopenta[f][2,1]benzoxaborol-3-yl]methanamine
PubChem CID158447214
Molecular FormulaC11H14BNO2
Molecular Weight203.05 g/mol
Exact Mass203.11
IUPAC Name[(3S)-1-hydroxy-3,5,6,7-tetrahydrocyclopenta[f][2,1]benzoxaborol-3-yl]methanamine
SMILESNC[C@H]1OB(O)c2cc3c(cc21)CCC3
InChIInChI=1S/C11H14BNO2/c13-6-11-9-4-7-2-1-3-8(7)5-10(9)12(14)15-11/h4-5,11,14H,1-3,6,13H2/t11-/m1/s1
InChIKeyJYANASJRVFTRAZ-LLVKDONJSA-N
XLogP-0.11
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.05
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-1-hydroxy-3,5,6,7-tetrahydrocyclopenta[f][2,1]benzoxaborol-3-yl]methanamine?
The IUPAC name of [(3S)-1-hydroxy-3,5,6,7-tetrahydrocyclopenta[f][2,1]benzoxaborol-3-yl]methanamine (CID 158447214) is [(3S)-1-hydroxy-3,5,6,7-tetrahydrocyclopenta[f][2,1]benzoxaborol-3-yl]methanamine.
What is the SMILES notation for [(3S)-1-hydroxy-3,5,6,7-tetrahydrocyclopenta[f][2,1]benzoxaborol-3-yl]methanamine?
The canonical SMILES for [(3S)-1-hydroxy-3,5,6,7-tetrahydrocyclopenta[f][2,1]benzoxaborol-3-yl]methanamine is NC[C@H]1OB(O)c2cc3c(cc21)CCC3.
What is the InChIKey of [(3S)-1-hydroxy-3,5,6,7-tetrahydrocyclopenta[f][2,1]benzoxaborol-3-yl]methanamine?
The InChIKey is JYANASJRVFTRAZ-LLVKDONJSA-N. The full InChI is InChI=1S/C11H14BNO2/c13-6-11-9-4-7-2-1-3-8(7)5-10(9)12(14)15-11/h4-5,11,14H,1-3,6,13H2/t11-/m1/s1.
What are the key properties of [(3S)-1-hydroxy-3,5,6,7-tetrahydrocyclopenta[f][2,1]benzoxaborol-3-yl]methanamine?
[(3S)-1-hydroxy-3,5,6,7-tetrahydrocyclopenta[f][2,1]benzoxaborol-3-yl]methanamine has a molecular weight of 203.05 g/mol, XLogP of -0.11, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-hydroxy-3,5,6,7-tetrahydrocyclopenta[f][2,1]benzoxaborol-3-yl]methanamine is sourced from PubChem (CID 158447214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).