2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile

C13H17N3O2 — CID 128978159

IUPAC2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESCOC[C@@H]1C[C@@H](OC)CN1c1ncccc1C#N
InChIInChI=1S/C13H17N3O2/c1-17-9-11-6-12(18-2)8-16(11)13-10(7-14)4-3-5-15-13/h3-5,11-12H,6,8-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyAHSKJSXXOABXDO-NWDGAFQWSA-N
MW247.30 g/mol
LogP1.19
Rot. Bonds4

About 2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile

2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile (PubChem CID 128978159) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
PubChem CID128978159
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESCOC[C@@H]1C[C@@H](OC)CN1c1ncccc1C#N
InChIInChI=1S/C13H17N3O2/c1-17-9-11-6-12(18-2)8-16(11)13-10(7-14)4-3-5-15-13/h3-5,11-12H,6,8-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyAHSKJSXXOABXDO-NWDGAFQWSA-N
XLogP1.19
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile (CID 128978159) is 2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile is COC[C@@H]1C[C@@H](OC)CN1c1ncccc1C#N.
What is the InChIKey of 2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is AHSKJSXXOABXDO-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-17-9-11-6-12(18-2)8-16(11)13-10(7-14)4-3-5-15-13/h3-5,11-12H,6,8-9H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of 2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile?
2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 247.30 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 128978159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).