[5-(1-phenylethyl)-5-azaspiro[2.4]heptan-7-yl] acetate

C16H21NO2 — CID 22417117

IUPAC[5-(1-phenylethyl)-5-azaspiro[2.4]heptan-7-yl] acetate
SMILESCC(=O)OC1CN(C(C)c2ccccc2)CC12CC2
InChIInChI=1S/C16H21NO2/c1-12(14-6-4-3-5-7-14)17-10-15(19-13(2)18)16(11-17)8-9-16/h3-7,12,15H,8-11H2,1-2H3
InChIKeyPCVXKAGEZOZDTJ-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.78
Rot. Bonds3

About [5-(1-phenylethyl)-5-azaspiro[2.4]heptan-7-yl] acetate

[5-(1-phenylethyl)-5-azaspiro[2.4]heptan-7-yl] acetate (PubChem CID 22417117) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is [5-(1-phenylethyl)-5-azaspiro[2.4]heptan-7-yl] acetate.

Molecular Properties

Compound Name[5-(1-phenylethyl)-5-azaspiro[2.4]heptan-7-yl] acetate
PubChem CID22417117
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name[5-(1-phenylethyl)-5-azaspiro[2.4]heptan-7-yl] acetate
SMILESCC(=O)OC1CN(C(C)c2ccccc2)CC12CC2
InChIInChI=1S/C16H21NO2/c1-12(14-6-4-3-5-7-14)17-10-15(19-13(2)18)16(11-17)8-9-16/h3-7,12,15H,8-11H2,1-2H3
InChIKeyPCVXKAGEZOZDTJ-UHFFFAOYSA-N
XLogP2.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [5-(1-phenylethyl)-5-azaspiro[2.4]heptan-7-yl] acetate with MolForge

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Related Compounds

6-[(1S)-1-phenylethyl]-6-azaspiro[3.4]octan-8-amine
CID 59203708
(3R)-4-hydroxy-3-methyl-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid
CID 68945895
1-(1-phenylethyl)azetidine-3-carboxylic acid
CID 65071589
(3aS,6aR)-2-(1-phenylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680201
methyl (3R)-3-fluoro-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 97184677
[(3S,4R,5R,6S)-4,5-diacetyloxy-6-methyl-1-[(1R)-1-phenylethyl]piperidin-3-yl] acetate
CID 11280349
methyl 3-fluoro-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 169407977
(1R)-1-fluoro-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane
CID 163632981
methyl 4-methyl-1-(1-phenylethyl)pyrrolidine-3-carboxylate
CID 18735611
3-amino-1-(1-phenylethyl)pyrrolidine-3-carboxylic acid
CID 107321179
3a-methyl-5-[(1R)-1-phenylethyl]-6,6a-dihydro-4H-furo[3,4-c]pyrrole-1,3-dione
CID 155454979
dimethyl 2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate
CID 10615591

Frequently Asked Questions

What is the IUPAC name of [5-(1-phenylethyl)-5-azaspiro[2.4]heptan-7-yl] acetate?
The IUPAC name of [5-(1-phenylethyl)-5-azaspiro[2.4]heptan-7-yl] acetate (CID 22417117) is [5-(1-phenylethyl)-5-azaspiro[2.4]heptan-7-yl] acetate.
What is the SMILES notation for [5-(1-phenylethyl)-5-azaspiro[2.4]heptan-7-yl] acetate?
The canonical SMILES for [5-(1-phenylethyl)-5-azaspiro[2.4]heptan-7-yl] acetate is CC(=O)OC1CN(C(C)c2ccccc2)CC12CC2.
What is the InChIKey of [5-(1-phenylethyl)-5-azaspiro[2.4]heptan-7-yl] acetate?
The InChIKey is PCVXKAGEZOZDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-12(14-6-4-3-5-7-14)17-10-15(19-13(2)18)16(11-17)8-9-16/h3-7,12,15H,8-11H2,1-2H3.
What are the key properties of [5-(1-phenylethyl)-5-azaspiro[2.4]heptan-7-yl] acetate?
[5-(1-phenylethyl)-5-azaspiro[2.4]heptan-7-yl] acetate has a molecular weight of 259.35 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-phenylethyl)-5-azaspiro[2.4]heptan-7-yl] acetate is sourced from PubChem (CID 22417117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).