[3-(2,3,4,5,6,7,8,8a-octahydro-1H-cyclopenta[c]azepin-5a-yl)phenyl] acetate

C17H23NO2 — CID 21330525

IUPAC[3-(2,3,4,5,6,7,8,8a-octahydro-1H-cyclopenta[c]azepin-5a-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(C23CCCNCC2CCC3)c1
InChIInChI=1S/C17H23NO2/c1-13(19)20-16-7-2-5-14(11-16)17-8-3-6-15(17)12-18-10-4-9-17/h2,5,7,11,15,18H,3-4,6,8-10,12H2,1H3
InChIKeyAUMTWVZSLXBRBF-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.03
Rot. Bonds2

About [3-(2,3,4,5,6,7,8,8a-octahydro-1H-cyclopenta[c]azepin-5a-yl)phenyl] acetate

[3-(2,3,4,5,6,7,8,8a-octahydro-1H-cyclopenta[c]azepin-5a-yl)phenyl] acetate (PubChem CID 21330525) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is [3-(2,3,4,5,6,7,8,8a-octahydro-1H-cyclopenta[c]azepin-5a-yl)phenyl] acetate.

Molecular Properties

Compound Name[3-(2,3,4,5,6,7,8,8a-octahydro-1H-cyclopenta[c]azepin-5a-yl)phenyl] acetate
PubChem CID21330525
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name[3-(2,3,4,5,6,7,8,8a-octahydro-1H-cyclopenta[c]azepin-5a-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(C23CCCNCC2CCC3)c1
InChIInChI=1S/C17H23NO2/c1-13(19)20-16-7-2-5-14(11-16)17-8-3-6-15(17)12-18-10-4-9-17/h2,5,7,11,15,18H,3-4,6,8-10,12H2,1H3
InChIKeyAUMTWVZSLXBRBF-UHFFFAOYSA-N
XLogP3.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2,3,4,5,6,7,8,8a-octahydro-1H-cyclopenta[c]azepin-5a-yl)phenyl] acetate?
The IUPAC name of [3-(2,3,4,5,6,7,8,8a-octahydro-1H-cyclopenta[c]azepin-5a-yl)phenyl] acetate (CID 21330525) is [3-(2,3,4,5,6,7,8,8a-octahydro-1H-cyclopenta[c]azepin-5a-yl)phenyl] acetate.
What is the SMILES notation for [3-(2,3,4,5,6,7,8,8a-octahydro-1H-cyclopenta[c]azepin-5a-yl)phenyl] acetate?
The canonical SMILES for [3-(2,3,4,5,6,7,8,8a-octahydro-1H-cyclopenta[c]azepin-5a-yl)phenyl] acetate is CC(=O)Oc1cccc(C23CCCNCC2CCC3)c1.
What is the InChIKey of [3-(2,3,4,5,6,7,8,8a-octahydro-1H-cyclopenta[c]azepin-5a-yl)phenyl] acetate?
The InChIKey is AUMTWVZSLXBRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-13(19)20-16-7-2-5-14(11-16)17-8-3-6-15(17)12-18-10-4-9-17/h2,5,7,11,15,18H,3-4,6,8-10,12H2,1H3.
What are the key properties of [3-(2,3,4,5,6,7,8,8a-octahydro-1H-cyclopenta[c]azepin-5a-yl)phenyl] acetate?
[3-(2,3,4,5,6,7,8,8a-octahydro-1H-cyclopenta[c]azepin-5a-yl)phenyl] acetate has a molecular weight of 273.38 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3,4,5,6,7,8,8a-octahydro-1H-cyclopenta[c]azepin-5a-yl)phenyl] acetate is sourced from PubChem (CID 21330525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).