3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]benzonitrile

C21H20N2O3 — CID 155509367

IUPAC3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2C[C@H](O)[C@@]3(C2)[C@H](CO)[C@H]3c2ccccc2)c1
InChIInChI=1S/C21H20N2O3/c22-10-14-5-4-8-16(9-14)20(26)23-11-18(25)21(13-23)17(12-24)19(21)15-6-2-1-3-7-15/h1-9,17-19,24-25H,11-13H2/t17-,18+,19-,21-/m1/s1
InChIKeyAOBNEOBTKWOTDX-RCLSDMTESA-N
MW348.40 g/mol
LogP1.77
Rot. Bonds3

About 3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]benzonitrile

3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]benzonitrile (PubChem CID 155509367) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]benzonitrile
PubChem CID155509367
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2C[C@H](O)[C@@]3(C2)[C@H](CO)[C@H]3c2ccccc2)c1
InChIInChI=1S/C21H20N2O3/c22-10-14-5-4-8-16(9-14)20(26)23-11-18(25)21(13-23)17(12-24)19(21)15-6-2-1-3-7-15/h1-9,17-19,24-25H,11-13H2/t17-,18+,19-,21-/m1/s1
InChIKeyAOBNEOBTKWOTDX-RCLSDMTESA-N
XLogP1.77
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyridin-4-ylmethanone
CID 155503199
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(4-methoxy-3-methylphenyl)methanone
CID 155501756
(5-fluoro-2-methylphenyl)-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methanone
CID 155506767
[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(1-methylpyrazolo[4,5-b]pyridin-6-yl)methanone
CID 163306164
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 155508417
6-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-2,4-dimethylpyridine-3-carbonitrile
CID 163309725
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177
3-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl]benzonitrile
CID 129357071
3-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]benzonitrile
CID 129485781
3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
CID 110817109
3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile
CID 112697926
3-(2-phenyl-1,3-oxazolidine-3-carbonyl)benzonitrile
CID 110740315

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]benzonitrile?
The IUPAC name of 3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]benzonitrile (CID 155509367) is 3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]benzonitrile.
What is the SMILES notation for 3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]benzonitrile?
The canonical SMILES for 3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2C[C@H](O)[C@@]3(C2)[C@H](CO)[C@H]3c2ccccc2)c1.
What is the InChIKey of 3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]benzonitrile?
The InChIKey is AOBNEOBTKWOTDX-RCLSDMTESA-N. The full InChI is InChI=1S/C21H20N2O3/c22-10-14-5-4-8-16(9-14)20(26)23-11-18(25)21(13-23)17(12-24)19(21)15-6-2-1-3-7-15/h1-9,17-19,24-25H,11-13H2/t17-,18+,19-,21-/m1/s1.
What are the key properties of 3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]benzonitrile?
3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]benzonitrile has a molecular weight of 348.40 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]benzonitrile is sourced from PubChem (CID 155509367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).