[3-[(3-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]oxyboronic acid

C11H17BN2O3 — CID 175955864

IUPAC[3-[(3-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]oxyboronic acid
SMILESCC1CCN(Cc2cccnc2OB(O)O)C1
InChIInChI=1S/C11H17BN2O3/c1-9-4-6-14(7-9)8-10-3-2-5-13-11(10)17-12(15)16/h2-3,5,9,15-16H,4,6-8H2,1H3
InChIKeyNFZSDLHLAOVOES-UHFFFAOYSA-N
MW236.08 g/mol
LogP0.27
Rot. Bonds4

About [3-[(3-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]oxyboronic acid

[3-[(3-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]oxyboronic acid (PubChem CID 175955864) has the molecular formula C11H17BN2O3 and a molecular weight of 236.08 g/mol. Its IUPAC name is [3-[(3-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]oxyboronic acid.

Molecular Properties

Compound Name[3-[(3-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]oxyboronic acid
PubChem CID175955864
Molecular FormulaC11H17BN2O3
Molecular Weight236.08 g/mol
Exact Mass236.13
IUPAC Name[3-[(3-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]oxyboronic acid
SMILESCC1CCN(Cc2cccnc2OB(O)O)C1
InChIInChI=1S/C11H17BN2O3/c1-9-4-6-14(7-9)8-10-3-2-5-13-11(10)17-12(15)16/h2-3,5,9,15-16H,4,6-8H2,1H3
InChIKeyNFZSDLHLAOVOES-UHFFFAOYSA-N
XLogP0.27
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.08
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-methoxy-3-pyridinyl)methyl]-3-methylpiperidin-4-ol
CID 114502539
3-[(3-methylpyrrolidin-1-yl)methyl]-N-propylpyridin-2-amine
CID 55075699
3-[(3-methylpiperidin-1-yl)methyl]pyridine-2-carboxylic acid
CID 55146885
2-[(3-methylpyrrolidin-1-yl)methyl]pyridin-3-amine
CID 104739860
2-chloro-3-[(3-methylpiperidin-1-yl)methyl]pyridine;ethane
CID 145106063
3-[(3-methylpiperidin-1-yl)methyl]pyridine-2-carbothioamide
CID 62893261
3-[(4-methylpiperidin-1-yl)methyl]pyridine-2-carboxylic acid
CID 55145932
1-[1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]ethanamine
CID 103976273
3-[[3-(2-chloroethyl)pyrrolidin-1-yl]methyl]-2-methoxypyridine
CID 114800698
(2R,3aR,7aS)-5-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
CID 124831403
3-methyl-1-(naphthalen-1-ylmethyl)pyrrolidine
CID 23396966
3-[[4-(bromomethyl)piperidin-1-yl]methyl]-2-methoxypyridine
CID 80676486

Frequently Asked Questions

What is the IUPAC name of [3-[(3-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]oxyboronic acid?
The IUPAC name of [3-[(3-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]oxyboronic acid (CID 175955864) is [3-[(3-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]oxyboronic acid.
What is the SMILES notation for [3-[(3-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]oxyboronic acid?
The canonical SMILES for [3-[(3-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]oxyboronic acid is CC1CCN(Cc2cccnc2OB(O)O)C1.
What is the InChIKey of [3-[(3-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]oxyboronic acid?
The InChIKey is NFZSDLHLAOVOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BN2O3/c1-9-4-6-14(7-9)8-10-3-2-5-13-11(10)17-12(15)16/h2-3,5,9,15-16H,4,6-8H2,1H3.
What are the key properties of [3-[(3-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]oxyboronic acid?
[3-[(3-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]oxyboronic acid has a molecular weight of 236.08 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-methylpyrrolidin-1-yl)methyl]-2-pyridinyl]oxyboronic acid is sourced from PubChem (CID 175955864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).