2-[4-[[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methyl]phenyl]benzonitrile

C20H22N2O2 — CID 167966270

IUPAC2-[4-[[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methyl]phenyl]benzonitrile
SMILESCO[C@@H]1C[C@@H](CO)N(Cc2ccc(-c3ccccc3C#N)cc2)C1
InChIInChI=1S/C20H22N2O2/c1-24-19-10-18(14-23)22(13-19)12-15-6-8-16(9-7-15)20-5-3-2-4-17(20)11-21/h2-9,18-19,23H,10,12-14H2,1H3/t18-,19+/m0/s1
InChIKeyVWUBUHDQUKGSMP-RBUKOAKNSA-N
MW322.41 g/mol
LogP2.81
Rot. Bonds5

About 2-[4-[[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methyl]phenyl]benzonitrile

2-[4-[[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methyl]phenyl]benzonitrile (PubChem CID 167966270) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-[4-[[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methyl]phenyl]benzonitrile
PubChem CID167966270
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name2-[4-[[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methyl]phenyl]benzonitrile
SMILESCO[C@@H]1C[C@@H](CO)N(Cc2ccc(-c3ccccc3C#N)cc2)C1
InChIInChI=1S/C20H22N2O2/c1-24-19-10-18(14-23)22(13-19)12-15-6-8-16(9-7-15)20-5-3-2-4-17(20)11-21/h2-9,18-19,23H,10,12-14H2,1H3/t18-,19+/m0/s1
InChIKeyVWUBUHDQUKGSMP-RBUKOAKNSA-N
XLogP2.81
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methyl]phenyl]benzonitrile (CID 167966270) is 2-[4-[[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methyl]phenyl]benzonitrile is CO[C@@H]1C[C@@H](CO)N(Cc2ccc(-c3ccccc3C#N)cc2)C1.
What is the InChIKey of 2-[4-[[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methyl]phenyl]benzonitrile?
The InChIKey is VWUBUHDQUKGSMP-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-24-19-10-18(14-23)22(13-19)12-15-6-8-16(9-7-15)20-5-3-2-4-17(20)11-21/h2-9,18-19,23H,10,12-14H2,1H3/t18-,19+/m0/s1.
What are the key properties of 2-[4-[[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methyl]phenyl]benzonitrile?
2-[4-[[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methyl]phenyl]benzonitrile has a molecular weight of 322.41 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 167966270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).