[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone

C12H16N2O3 — CID 164635404

IUPAC[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone
SMILESCC1(C)[C@@H](O)CCN1C(=O)c1cncc(O)c1
InChIInChI=1S/C12H16N2O3/c1-12(2)10(16)3-4-14(12)11(17)8-5-9(15)7-13-6-8/h5-7,10,15-16H,3-4H2,1-2H3/t10-/m0/s1
InChIKeyHQISSFMOLOTVKH-JTQLQIEISA-N
MW236.27 g/mol
LogP0.77
Rot. Bonds1

About [(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone

[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone (PubChem CID 164635404) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is [(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone
PubChem CID164635404
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone
SMILESCC1(C)[C@@H](O)CCN1C(=O)c1cncc(O)c1
InChIInChI=1S/C12H16N2O3/c1-12(2)10(16)3-4-14(12)11(17)8-5-9(15)7-13-6-8/h5-7,10,15-16H,3-4H2,1-2H3/t10-/m0/s1
InChIKeyHQISSFMOLOTVKH-JTQLQIEISA-N
XLogP0.77
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone?
The IUPAC name of [(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone (CID 164635404) is [(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone.
What is the SMILES notation for [(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone?
The canonical SMILES for [(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone is CC1(C)[C@@H](O)CCN1C(=O)c1cncc(O)c1.
What is the InChIKey of [(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone?
The InChIKey is HQISSFMOLOTVKH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O3/c1-12(2)10(16)3-4-14(12)11(17)8-5-9(15)7-13-6-8/h5-7,10,15-16H,3-4H2,1-2H3/t10-/m0/s1.
What are the key properties of [(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone?
[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone has a molecular weight of 236.27 g/mol, XLogP of 0.77, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]-(5-hydroxy-3-pyridinyl)methanone is sourced from PubChem (CID 164635404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).