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

C12H15N3O2 — CID 128978115

IUPAC4-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile
SMILESCO[C@@H]1C[C@@H](CO)N(c2ccnc(C#N)c2)C1
InChIInChI=1S/C12H15N3O2/c1-17-12-5-11(8-16)15(7-12)10-2-3-14-9(4-10)6-13/h2-4,11-12,16H,5,7-8H2,1H3/t11-,12+/m0/s1
InChIKeyNQOBTSXJWGAVKA-NWDGAFQWSA-N
MW233.27 g/mol
LogP0.54
Rot. Bonds3

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

4-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile (PubChem CID 128978115) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile
PubChem CID128978115
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name4-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile
SMILESCO[C@@H]1C[C@@H](CO)N(c2ccnc(C#N)c2)C1
InChIInChI=1S/C12H15N3O2/c1-17-12-5-11(8-16)15(7-12)10-2-3-14-9(4-10)6-13/h2-4,11-12,16H,5,7-8H2,1H3/t11-,12+/m0/s1
InChIKeyNQOBTSXJWGAVKA-NWDGAFQWSA-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

2-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-4-carbonitrile
CID 128978208
6-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile
CID 128975814
4-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
CID 128984441
[(2S,4R)-1-(3-bromo-4-methyl-2-pyridinyl)-4-methoxypyrrolidin-2-yl]methanol
CID 128978209
4-[(3-methoxypyrrolidin-1-yl)methyl]pyridine-2-carbonitrile
CID 103533479
4-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-2-carbonitrile
CID 144513474
[(2S,4R)-1-(5-bromopyrimidin-2-yl)-4-methoxypyrrolidin-2-yl]methanol
CID 128970907
2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 128978159
[(2S,4R)-1-(7-fluoroquinolin-2-yl)-4-methoxypyrrolidin-2-yl]methanol
CID 128978432
ethyl 1-(2-cyano-4-pyridinyl)piperidine-4-carboxylate
CID 62492327
4-(2,6-dimethylmorpholin-4-yl)pyridine-2-carbonitrile
CID 62491625
4-(2,3-dimethylpiperidin-1-yl)pyridine-2-carbonitrile
CID 62936415

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 4-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile (CID 128978115) is 4-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile is CO[C@@H]1C[C@@H](CO)N(c2ccnc(C#N)c2)C1.
What is the InChIKey of 4-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile?
The InChIKey is NQOBTSXJWGAVKA-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-17-12-5-11(8-16)15(7-12)10-2-3-14-9(4-10)6-13/h2-4,11-12,16H,5,7-8H2,1H3/t11-,12+/m0/s1.
What are the key properties of 4-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile?
4-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-2-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 4-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 128978115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).