2-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-4-carbonitrile

C12H15N3O2 — CID 128978208

IUPAC2-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-4-carbonitrile
SMILESCO[C@@H]1C[C@@H](CO)N(c2cc(C#N)ccn2)C1
InChIInChI=1S/C12H15N3O2/c1-17-11-5-10(8-16)15(7-11)12-4-9(6-13)2-3-14-12/h2-4,10-11,16H,5,7-8H2,1H3/t10-,11+/m0/s1
InChIKeyPHMFKSARRJZDTA-WDEREUQCSA-N
MW233.27 g/mol
LogP0.54
Rot. Bonds3

About 2-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-4-carbonitrile

2-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-4-carbonitrile (PubChem CID 128978208) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-4-carbonitrile
PubChem CID128978208
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name2-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-4-carbonitrile
SMILESCO[C@@H]1C[C@@H](CO)N(c2cc(C#N)ccn2)C1
InChIInChI=1S/C12H15N3O2/c1-17-11-5-10(8-16)15(7-11)12-4-9(6-13)2-3-14-12/h2-4,10-11,16H,5,7-8H2,1H3/t10-,11+/m0/s1
InChIKeyPHMFKSARRJZDTA-WDEREUQCSA-N
XLogP0.54
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile
CID 128978115
6-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile
CID 128975814
[(2S,4R)-1-(3-bromo-4-methyl-2-pyridinyl)-4-methoxypyrrolidin-2-yl]methanol
CID 128978209
[(2S,4R)-1-(7-fluoroquinolin-2-yl)-4-methoxypyrrolidin-2-yl]methanol
CID 128978432
[(2S,4R)-4-methoxy-1-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]pyrrolidin-2-yl]methanol
CID 138033552
[(2S,4R)-1-(5-bromopyrimidin-2-yl)-4-methoxypyrrolidin-2-yl]methanol
CID 128970907
2-[2-(aminomethyl)-4-methylpiperidin-1-yl]pyridine-4-carbonitrile
CID 103442482
2-(3-hydroxyazetidin-1-yl)pyridine-4-carbonitrile
CID 63282526
3-fluoro-4-[(2S,4R)-4-methoxy-2-(pyridin-3-yloxymethyl)pyrrolidin-1-yl]benzonitrile
CID 154756702
4-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
CID 128984441
2-(3-ethoxypiperidin-1-yl)pyridine-4-carbonitrile
CID 54989758
2-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]pyridine-4-carbonitrile
CID 96683436

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-4-carbonitrile (CID 128978208) is 2-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-4-carbonitrile is CO[C@@H]1C[C@@H](CO)N(c2cc(C#N)ccn2)C1.
What is the InChIKey of 2-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-4-carbonitrile?
The InChIKey is PHMFKSARRJZDTA-WDEREUQCSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-17-11-5-10(8-16)15(7-11)12-4-9(6-13)2-3-14-12/h2-4,10-11,16H,5,7-8H2,1H3/t10-,11+/m0/s1.
What are the key properties of 2-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-4-carbonitrile?
2-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-4-carbonitrile has a molecular weight of 233.27 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 128978208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).