3-[[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]benzonitrile

C16H20N2O2 — CID 72896159

IUPAC3-[[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC3(CC2)[C@H](O)C[C@@H]3O)c1
InChIInChI=1S/C16H20N2O2/c17-10-12-2-1-3-13(8-12)11-18-6-4-16(5-7-18)14(19)9-15(16)20/h1-3,8,14-15,19-20H,4-7,9,11H2/t14-,15+
InChIKeyYQCURACMINOCKC-GASCZTMLSA-N
MW272.35 g/mol
LogP1.27
Rot. Bonds2

About 3-[[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]benzonitrile

3-[[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]benzonitrile (PubChem CID 72896159) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-[[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]benzonitrile
PubChem CID72896159
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-[[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC3(CC2)[C@H](O)C[C@@H]3O)c1
InChIInChI=1S/C16H20N2O2/c17-10-12-2-1-3-13(8-12)11-18-6-4-16(5-7-18)14(19)9-15(16)20/h1-3,8,14-15,19-20H,4-7,9,11H2/t14-,15+
InChIKeyYQCURACMINOCKC-GASCZTMLSA-N
XLogP1.27
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]benzonitrile (CID 72896159) is 3-[[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCC3(CC2)[C@H](O)C[C@@H]3O)c1.
What is the InChIKey of 3-[[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]benzonitrile?
The InChIKey is YQCURACMINOCKC-GASCZTMLSA-N. The full InChI is InChI=1S/C16H20N2O2/c17-10-12-2-1-3-13(8-12)11-18-6-4-16(5-7-18)14(19)9-15(16)20/h1-3,8,14-15,19-20H,4-7,9,11H2/t14-,15+.
What are the key properties of 3-[[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]benzonitrile?
3-[[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]benzonitrile has a molecular weight of 272.35 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]benzonitrile is sourced from PubChem (CID 72896159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).