[(2S)-1-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]pyrrolidin-2-yl]methanol

C13H18BNO3 — CID 58403985

IUPAC[(2S)-1-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1Cc1cccc2c1B(O)OC2
InChIInChI=1S/C13H18BNO3/c16-8-12-5-2-6-15(12)7-10-3-1-4-11-9-18-14(17)13(10)11/h1,3-4,12,16-17H,2,5-9H2/t12-/m0/s1
InChIKeyCMZJWPXUUXOXPU-LBPRGKRZSA-N
MW247.10 g/mol
LogP-0.14
Rot. Bonds3

About [(2S)-1-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]pyrrolidin-2-yl]methanol

[(2S)-1-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]pyrrolidin-2-yl]methanol (PubChem CID 58403985) has the molecular formula C13H18BNO3 and a molecular weight of 247.10 g/mol. Its IUPAC name is [(2S)-1-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]pyrrolidin-2-yl]methanol
PubChem CID58403985
Molecular FormulaC13H18BNO3
Molecular Weight247.10 g/mol
Exact Mass247.14
IUPAC Name[(2S)-1-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1Cc1cccc2c1B(O)OC2
InChIInChI=1S/C13H18BNO3/c16-8-12-5-2-6-15(12)7-10-3-1-4-11-9-18-14(17)13(10)11/h1,3-4,12,16-17H,2,5-9H2/t12-/m0/s1
InChIKeyCMZJWPXUUXOXPU-LBPRGKRZSA-N
XLogP-0.14
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.10
LogP ≤ 5-0.14
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 [(2S)-1-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]pyrrolidin-2-yl]methanol (CID 58403985) is [(2S)-1-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1Cc1cccc2c1B(O)OC2.
What is the InChIKey of [(2S)-1-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]pyrrolidin-2-yl]methanol?
The InChIKey is CMZJWPXUUXOXPU-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18BNO3/c16-8-12-5-2-6-15(12)7-10-3-1-4-11-9-18-14(17)13(10)11/h1,3-4,12,16-17H,2,5-9H2/t12-/m0/s1.
What are the key properties of [(2S)-1-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]pyrrolidin-2-yl]methanol has a molecular weight of 247.10 g/mol, XLogP of -0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 58403985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).