3-[(3S)-3-ethyl-3-hydroxypyrrolidin-1-yl]pyridine-2-carbonitrile

C12H15N3O — CID 164642847

IUPAC3-[(3S)-3-ethyl-3-hydroxypyrrolidin-1-yl]pyridine-2-carbonitrile
SMILESCC[C@]1(O)CCN(c2cccnc2C#N)C1
InChIInChI=1S/C12H15N3O/c1-2-12(16)5-7-15(9-12)11-4-3-6-14-10(11)8-13/h3-4,6,16H,2,5,7,9H2,1H3/t12-/m0/s1
InChIKeyZKHUPLZFBKOPJF-LBPRGKRZSA-N
MW217.27 g/mol
LogP1.30
Rot. Bonds2

About 3-[(3S)-3-ethyl-3-hydroxypyrrolidin-1-yl]pyridine-2-carbonitrile

3-[(3S)-3-ethyl-3-hydroxypyrrolidin-1-yl]pyridine-2-carbonitrile (PubChem CID 164642847) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-[(3S)-3-ethyl-3-hydroxypyrrolidin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(3S)-3-ethyl-3-hydroxypyrrolidin-1-yl]pyridine-2-carbonitrile
PubChem CID164642847
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name3-[(3S)-3-ethyl-3-hydroxypyrrolidin-1-yl]pyridine-2-carbonitrile
SMILESCC[C@]1(O)CCN(c2cccnc2C#N)C1
InChIInChI=1S/C12H15N3O/c1-2-12(16)5-7-15(9-12)11-4-3-6-14-10(11)8-13/h3-4,6,16H,2,5,7,9H2,1H3/t12-/m0/s1
InChIKeyZKHUPLZFBKOPJF-LBPRGKRZSA-N
XLogP1.30
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-ethyl-3-hydroxypyrrolidin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 3-[(3S)-3-ethyl-3-hydroxypyrrolidin-1-yl]pyridine-2-carbonitrile (CID 164642847) is 3-[(3S)-3-ethyl-3-hydroxypyrrolidin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(3S)-3-ethyl-3-hydroxypyrrolidin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[(3S)-3-ethyl-3-hydroxypyrrolidin-1-yl]pyridine-2-carbonitrile is CC[C@]1(O)CCN(c2cccnc2C#N)C1.
What is the InChIKey of 3-[(3S)-3-ethyl-3-hydroxypyrrolidin-1-yl]pyridine-2-carbonitrile?
The InChIKey is ZKHUPLZFBKOPJF-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15N3O/c1-2-12(16)5-7-15(9-12)11-4-3-6-14-10(11)8-13/h3-4,6,16H,2,5,7,9H2,1H3/t12-/m0/s1.
What are the key properties of 3-[(3S)-3-ethyl-3-hydroxypyrrolidin-1-yl]pyridine-2-carbonitrile?
3-[(3S)-3-ethyl-3-hydroxypyrrolidin-1-yl]pyridine-2-carbonitrile has a molecular weight of 217.27 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-ethyl-3-hydroxypyrrolidin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 164642847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).