5-[(4S)-4-hydroxy-3,3-dimethylpyrrolidin-1-yl]pyridine-2-carbonitrile

C12H15N3O — CID 125139702

IUPAC5-[(4S)-4-hydroxy-3,3-dimethylpyrrolidin-1-yl]pyridine-2-carbonitrile
SMILESCC1(C)CN(c2ccc(C#N)nc2)C[C@H]1O
InChIInChI=1S/C12H15N3O/c1-12(2)8-15(7-11(12)16)10-4-3-9(5-13)14-6-10/h3-4,6,11,16H,7-8H2,1-2H3/t11-/m1/s1
InChIKeyHSYFMYUSRFLLHH-LLVKDONJSA-N
MW217.27 g/mol
LogP1.16
Rot. Bonds1

About 5-[(4S)-4-hydroxy-3,3-dimethylpyrrolidin-1-yl]pyridine-2-carbonitrile

5-[(4S)-4-hydroxy-3,3-dimethylpyrrolidin-1-yl]pyridine-2-carbonitrile (PubChem CID 125139702) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 5-[(4S)-4-hydroxy-3,3-dimethylpyrrolidin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(4S)-4-hydroxy-3,3-dimethylpyrrolidin-1-yl]pyridine-2-carbonitrile
PubChem CID125139702
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name5-[(4S)-4-hydroxy-3,3-dimethylpyrrolidin-1-yl]pyridine-2-carbonitrile
SMILESCC1(C)CN(c2ccc(C#N)nc2)C[C@H]1O
InChIInChI=1S/C12H15N3O/c1-12(2)8-15(7-11(12)16)10-4-3-9(5-13)14-6-10/h3-4,6,11,16H,7-8H2,1-2H3/t11-/m1/s1
InChIKeyHSYFMYUSRFLLHH-LLVKDONJSA-N
XLogP1.16
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-4-hydroxy-3,3-dimethylpyrrolidin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[(4S)-4-hydroxy-3,3-dimethylpyrrolidin-1-yl]pyridine-2-carbonitrile (CID 125139702) is 5-[(4S)-4-hydroxy-3,3-dimethylpyrrolidin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[(4S)-4-hydroxy-3,3-dimethylpyrrolidin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[(4S)-4-hydroxy-3,3-dimethylpyrrolidin-1-yl]pyridine-2-carbonitrile is CC1(C)CN(c2ccc(C#N)nc2)C[C@H]1O.
What is the InChIKey of 5-[(4S)-4-hydroxy-3,3-dimethylpyrrolidin-1-yl]pyridine-2-carbonitrile?
The InChIKey is HSYFMYUSRFLLHH-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15N3O/c1-12(2)8-15(7-11(12)16)10-4-3-9(5-13)14-6-10/h3-4,6,11,16H,7-8H2,1-2H3/t11-/m1/s1.
What are the key properties of 5-[(4S)-4-hydroxy-3,3-dimethylpyrrolidin-1-yl]pyridine-2-carbonitrile?
5-[(4S)-4-hydroxy-3,3-dimethylpyrrolidin-1-yl]pyridine-2-carbonitrile has a molecular weight of 217.27 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-4-hydroxy-3,3-dimethylpyrrolidin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 125139702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).