[(3S)-6-[(1R)-1-phenylethyl]-6-azabicyclo[3.2.1]octan-3-yl] acetate

C17H23NO2 — CID 46878250

IUPAC[(3S)-6-[(1R)-1-phenylethyl]-6-azabicyclo[3.2.1]octan-3-yl] acetate
SMILESCC(=O)O[C@H]1CC2CC(C1)N([C@H](C)c1ccccc1)C2
InChIInChI=1S/C17H23NO2/c1-12(15-6-4-3-5-7-15)18-11-14-8-16(18)10-17(9-14)20-13(2)19/h3-7,12,14,16-17H,8-11H2,1-2H3/t12-,14?,16?,17+/m1/s1
InChIKeyZWTDOCSTWCEIAL-SGTUBPSTSA-N
MW273.38 g/mol
LogP3.16
Rot. Bonds3

About [(3S)-6-[(1R)-1-phenylethyl]-6-azabicyclo[3.2.1]octan-3-yl] acetate

[(3S)-6-[(1R)-1-phenylethyl]-6-azabicyclo[3.2.1]octan-3-yl] acetate (PubChem CID 46878250) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is [(3S)-6-[(1R)-1-phenylethyl]-6-azabicyclo[3.2.1]octan-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-6-[(1R)-1-phenylethyl]-6-azabicyclo[3.2.1]octan-3-yl] acetate
PubChem CID46878250
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name[(3S)-6-[(1R)-1-phenylethyl]-6-azabicyclo[3.2.1]octan-3-yl] acetate
SMILESCC(=O)O[C@H]1CC2CC(C1)N([C@H](C)c1ccccc1)C2
InChIInChI=1S/C17H23NO2/c1-12(15-6-4-3-5-7-15)18-11-14-8-16(18)10-17(9-14)20-13(2)19/h3-7,12,14,16-17H,8-11H2,1-2H3/t12-,14?,16?,17+/m1/s1
InChIKeyZWTDOCSTWCEIAL-SGTUBPSTSA-N
XLogP3.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-6-[(1R)-1-phenylethyl]-6-azabicyclo[3.2.1]octan-3-yl] acetate?
The IUPAC name of [(3S)-6-[(1R)-1-phenylethyl]-6-azabicyclo[3.2.1]octan-3-yl] acetate (CID 46878250) is [(3S)-6-[(1R)-1-phenylethyl]-6-azabicyclo[3.2.1]octan-3-yl] acetate.
What is the SMILES notation for [(3S)-6-[(1R)-1-phenylethyl]-6-azabicyclo[3.2.1]octan-3-yl] acetate?
The canonical SMILES for [(3S)-6-[(1R)-1-phenylethyl]-6-azabicyclo[3.2.1]octan-3-yl] acetate is CC(=O)O[C@H]1CC2CC(C1)N([C@H](C)c1ccccc1)C2.
What is the InChIKey of [(3S)-6-[(1R)-1-phenylethyl]-6-azabicyclo[3.2.1]octan-3-yl] acetate?
The InChIKey is ZWTDOCSTWCEIAL-SGTUBPSTSA-N. The full InChI is InChI=1S/C17H23NO2/c1-12(15-6-4-3-5-7-15)18-11-14-8-16(18)10-17(9-14)20-13(2)19/h3-7,12,14,16-17H,8-11H2,1-2H3/t12-,14?,16?,17+/m1/s1.
What are the key properties of [(3S)-6-[(1R)-1-phenylethyl]-6-azabicyclo[3.2.1]octan-3-yl] acetate?
[(3S)-6-[(1R)-1-phenylethyl]-6-azabicyclo[3.2.1]octan-3-yl] acetate has a molecular weight of 273.38 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-[(1R)-1-phenylethyl]-6-azabicyclo[3.2.1]octan-3-yl] acetate is sourced from PubChem (CID 46878250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).