phenyl-[(1S,3R,6R)-spiro[7-oxabicyclo[4.1.0]heptane-3,3'-piperidine]-1'-yl]methanone

C17H21NO2 — CID 102148328

IUPACphenyl-[(1S,3R,6R)-spiro[7-oxabicyclo[4.1.0]heptane-3,3'-piperidine]-1'-yl]methanone
SMILESO=C(c1ccccc1)N1CCC[C@]2(CC[C@H]3O[C@H]3C2)C1
InChIInChI=1S/C17H21NO2/c19-16(13-5-2-1-3-6-13)18-10-4-8-17(12-18)9-7-14-15(11-17)20-14/h1-3,5-6,14-15H,4,7-12H2/t14-,15+,17-/m1/s1
InChIKeyCQEQYBSVJRKKTB-HLLBOEOZSA-N
MW271.36 g/mol
LogP2.86
Rot. Bonds1

About phenyl-[(1S,3R,6R)-spiro[7-oxabicyclo[4.1.0]heptane-3,3'-piperidine]-1'-yl]methanone

phenyl-[(1S,3R,6R)-spiro[7-oxabicyclo[4.1.0]heptane-3,3'-piperidine]-1'-yl]methanone (PubChem CID 102148328) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is phenyl-[(1S,3R,6R)-spiro[7-oxabicyclo[4.1.0]heptane-3,3'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Namephenyl-[(1S,3R,6R)-spiro[7-oxabicyclo[4.1.0]heptane-3,3'-piperidine]-1'-yl]methanone
PubChem CID102148328
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Namephenyl-[(1S,3R,6R)-spiro[7-oxabicyclo[4.1.0]heptane-3,3'-piperidine]-1'-yl]methanone
SMILESO=C(c1ccccc1)N1CCC[C@]2(CC[C@H]3O[C@H]3C2)C1
InChIInChI=1S/C17H21NO2/c19-16(13-5-2-1-3-6-13)18-10-4-8-17(12-18)9-7-14-15(11-17)20-14/h1-3,5-6,14-15H,4,7-12H2/t14-,15+,17-/m1/s1
InChIKeyCQEQYBSVJRKKTB-HLLBOEOZSA-N
XLogP2.86
TPSA32.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-oxa-6-azaspiro[3.3]heptan-6-yl(phenyl)methanone
CID 170975673
(5-hydroxyazocan-1-yl)-phenylmethanone
CID 165346872
(1-amino-3-azabicyclo[4.1.0]heptan-3-yl)-phenylmethanone
CID 117045638
2-azaspiro[5.5]undecan-2-yl(pyridin-3-yl)methanone
CID 54582941
[3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3-methylpiperidin-1-yl]-phenylmethanone
CID 120819831
1-(1-benzoyl-3-methylpiperidine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 119355365
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044
1-[(5R)-9-benzoyl-1,9-diazaspiro[4.5]decan-1-yl]-2-methylpropan-1-one
CID 97481590
(7-benzoyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-phenylmethanone
CID 22336071
1-benzoyl-3-methyl-N-pyrrolidin-3-ylpiperidine-3-carboxamide
CID 119452421
2-[4-(9-oxa-2-azaspiro[5.5]undecane-2-carbonyl)phenyl]benzonitrile
CID 121496958
2,7-diazaspiro[3.5]nonan-2-yl(phenyl)methanone;hydrochloride
CID 141390941

Frequently Asked Questions

What is the IUPAC name of phenyl-[(1S,3R,6R)-spiro[7-oxabicyclo[4.1.0]heptane-3,3'-piperidine]-1'-yl]methanone?
The IUPAC name of phenyl-[(1S,3R,6R)-spiro[7-oxabicyclo[4.1.0]heptane-3,3'-piperidine]-1'-yl]methanone (CID 102148328) is phenyl-[(1S,3R,6R)-spiro[7-oxabicyclo[4.1.0]heptane-3,3'-piperidine]-1'-yl]methanone.
What is the SMILES notation for phenyl-[(1S,3R,6R)-spiro[7-oxabicyclo[4.1.0]heptane-3,3'-piperidine]-1'-yl]methanone?
The canonical SMILES for phenyl-[(1S,3R,6R)-spiro[7-oxabicyclo[4.1.0]heptane-3,3'-piperidine]-1'-yl]methanone is O=C(c1ccccc1)N1CCC[C@]2(CC[C@H]3O[C@H]3C2)C1.
What is the InChIKey of phenyl-[(1S,3R,6R)-spiro[7-oxabicyclo[4.1.0]heptane-3,3'-piperidine]-1'-yl]methanone?
The InChIKey is CQEQYBSVJRKKTB-HLLBOEOZSA-N. The full InChI is InChI=1S/C17H21NO2/c19-16(13-5-2-1-3-6-13)18-10-4-8-17(12-18)9-7-14-15(11-17)20-14/h1-3,5-6,14-15H,4,7-12H2/t14-,15+,17-/m1/s1.
What are the key properties of phenyl-[(1S,3R,6R)-spiro[7-oxabicyclo[4.1.0]heptane-3,3'-piperidine]-1'-yl]methanone?
phenyl-[(1S,3R,6R)-spiro[7-oxabicyclo[4.1.0]heptane-3,3'-piperidine]-1'-yl]methanone has a molecular weight of 271.36 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[(1S,3R,6R)-spiro[7-oxabicyclo[4.1.0]heptane-3,3'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 102148328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).