[6-ethyl-5-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-pyridinyl]boronic acid

C12H19BN2O3 — CID 166166455

IUPAC[6-ethyl-5-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-pyridinyl]boronic acid
SMILESCCc1ncc(B(O)O)cc1N1CC[C@@](C)(O)C1
InChIInChI=1S/C12H19BN2O3/c1-3-10-11(6-9(7-14-10)13(17)18)15-5-4-12(2,16)8-15/h6-7,16-18H,3-5,8H2,1-2H3/t12-/m1/s1
InChIKeyCCBMJBSNMNNYQS-GFCCVEGCSA-N
MW250.11 g/mol
LogP-0.72
Rot. Bonds3

About [6-ethyl-5-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-pyridinyl]boronic acid

[6-ethyl-5-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-pyridinyl]boronic acid (PubChem CID 166166455) has the molecular formula C12H19BN2O3 and a molecular weight of 250.11 g/mol. Its IUPAC name is [6-ethyl-5-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-ethyl-5-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-pyridinyl]boronic acid
PubChem CID166166455
Molecular FormulaC12H19BN2O3
Molecular Weight250.11 g/mol
Exact Mass250.15
IUPAC Name[6-ethyl-5-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-pyridinyl]boronic acid
SMILESCCc1ncc(B(O)O)cc1N1CC[C@@](C)(O)C1
InChIInChI=1S/C12H19BN2O3/c1-3-10-11(6-9(7-14-10)13(17)18)15-5-4-12(2,16)8-15/h6-7,16-18H,3-5,8H2,1-2H3/t12-/m1/s1
InChIKeyCCBMJBSNMNNYQS-GFCCVEGCSA-N
XLogP-0.72
TPSA76.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.11
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 [6-ethyl-5-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-pyridinyl]boronic acid?
The IUPAC name of [6-ethyl-5-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-pyridinyl]boronic acid (CID 166166455) is [6-ethyl-5-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-ethyl-5-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-pyridinyl]boronic acid?
The canonical SMILES for [6-ethyl-5-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-pyridinyl]boronic acid is CCc1ncc(B(O)O)cc1N1CC[C@@](C)(O)C1.
What is the InChIKey of [6-ethyl-5-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-pyridinyl]boronic acid?
The InChIKey is CCBMJBSNMNNYQS-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H19BN2O3/c1-3-10-11(6-9(7-14-10)13(17)18)15-5-4-12(2,16)8-15/h6-7,16-18H,3-5,8H2,1-2H3/t12-/m1/s1.
What are the key properties of [6-ethyl-5-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-pyridinyl]boronic acid?
[6-ethyl-5-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-pyridinyl]boronic acid has a molecular weight of 250.11 g/mol, XLogP of -0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-ethyl-5-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-pyridinyl]boronic acid is sourced from PubChem (CID 166166455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).