4-[(2S,4R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile

C18H20N2O — CID 68707777

IUPAC4-[(2S,4R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile
SMILESCOC[C@@H]1C[C@H](C)N(c2ccc(C#N)c3ccccc23)C1
InChIInChI=1S/C18H20N2O/c1-13-9-14(12-21-2)11-20(13)18-8-7-15(10-19)16-5-3-4-6-17(16)18/h3-8,13-14H,9,11-12H2,1-2H3/t13-,14+/m0/s1
InChIKeyZDBHYTFJEWQFGT-UONOGXRCSA-N
MW280.37 g/mol
LogP3.57
Rot. Bonds3

About 4-[(2S,4R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile

4-[(2S,4R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile (PubChem CID 68707777) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-[(2S,4R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(2S,4R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile
PubChem CID68707777
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name4-[(2S,4R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile
SMILESCOC[C@@H]1C[C@H](C)N(c2ccc(C#N)c3ccccc23)C1
InChIInChI=1S/C18H20N2O/c1-13-9-14(12-21-2)11-20(13)18-8-7-15(10-19)16-5-3-4-6-17(16)18/h3-8,13-14H,9,11-12H2,1-2H3/t13-,14+/m0/s1
InChIKeyZDBHYTFJEWQFGT-UONOGXRCSA-N
XLogP3.57
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(2S,4R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile (CID 68707777) is 4-[(2S,4R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(2S,4R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(2S,4R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile is COC[C@@H]1C[C@H](C)N(c2ccc(C#N)c3ccccc23)C1.
What is the InChIKey of 4-[(2S,4R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile?
The InChIKey is ZDBHYTFJEWQFGT-UONOGXRCSA-N. The full InChI is InChI=1S/C18H20N2O/c1-13-9-14(12-21-2)11-20(13)18-8-7-15(10-19)16-5-3-4-6-17(16)18/h3-8,13-14H,9,11-12H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of 4-[(2S,4R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile?
4-[(2S,4R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile has a molecular weight of 280.37 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 68707777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).