3-[[4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methyl]benzonitrile

C14H18N2O2 — CID 126835804

IUPAC3-[[4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methyl]benzonitrile
SMILESCC1(CO)CC(O)CN1Cc1cccc(C#N)c1
InChIInChI=1S/C14H18N2O2/c1-14(10-17)6-13(18)9-16(14)8-12-4-2-3-11(5-12)7-15/h2-5,13,17-18H,6,8-10H2,1H3
InChIKeyDBIUXBKVCSKCHJ-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.88
Rot. Bonds3

About 3-[[4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methyl]benzonitrile

3-[[4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 126835804) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[[4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methyl]benzonitrile
PubChem CID126835804
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-[[4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methyl]benzonitrile
SMILESCC1(CO)CC(O)CN1Cc1cccc(C#N)c1
InChIInChI=1S/C14H18N2O2/c1-14(10-17)6-13(18)9-16(14)8-12-4-2-3-11(5-12)7-15/h2-5,13,17-18H,6,8-10H2,1H3
InChIKeyDBIUXBKVCSKCHJ-UHFFFAOYSA-N
XLogP0.88
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methyl]benzonitrile (CID 126835804) is 3-[[4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methyl]benzonitrile is CC1(CO)CC(O)CN1Cc1cccc(C#N)c1.
What is the InChIKey of 3-[[4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is DBIUXBKVCSKCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-14(10-17)6-13(18)9-16(14)8-12-4-2-3-11(5-12)7-15/h2-5,13,17-18H,6,8-10H2,1H3.
What are the key properties of 3-[[4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methyl]benzonitrile?
3-[[4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 246.31 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 126835804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).