[(3S)-1-[(1R)-1-phenylethyl]azepan-3-yl] acetate

C16H23NO2 — CID 138965988

IUPAC[(3S)-1-[(1R)-1-phenylethyl]azepan-3-yl] acetate
SMILESCC(=O)O[C@H]1CCCCN([C@H](C)c2ccccc2)C1
InChIInChI=1S/C16H23NO2/c1-13(15-8-4-3-5-9-15)17-11-7-6-10-16(12-17)19-14(2)18/h3-5,8-9,13,16H,6-7,10-12H2,1-2H3/t13-,16+/m1/s1
InChIKeyGFDBXZBCGXOJTR-CJNGLKHVSA-N
MW261.37 g/mol
LogP3.17
Rot. Bonds3

About [(3S)-1-[(1R)-1-phenylethyl]azepan-3-yl] acetate

[(3S)-1-[(1R)-1-phenylethyl]azepan-3-yl] acetate (PubChem CID 138965988) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is [(3S)-1-[(1R)-1-phenylethyl]azepan-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-1-[(1R)-1-phenylethyl]azepan-3-yl] acetate
PubChem CID138965988
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name[(3S)-1-[(1R)-1-phenylethyl]azepan-3-yl] acetate
SMILESCC(=O)O[C@H]1CCCCN([C@H](C)c2ccccc2)C1
InChIInChI=1S/C16H23NO2/c1-13(15-8-4-3-5-9-15)17-11-7-6-10-16(12-17)19-14(2)18/h3-5,8-9,13,16H,6-7,10-12H2,1-2H3/t13-,16+/m1/s1
InChIKeyGFDBXZBCGXOJTR-CJNGLKHVSA-N
XLogP3.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-6-(1-phenylethyl)-6-azabicyclo[3.2.1]octan-3-yl] acetate
CID 44337776
Benzyl-dimethyl-(2-oxo-2-tetradecoxyethyl)azanium bromide
CID 137635292
N-Benzyl-L-proline ethyl ester
CID 688177
N-Benzyl-D-proline ethyl ester
CID 688176
[(3S)-6-[(1R)-1-phenylethyl]-6-azabicyclo[3.2.1]octan-3-yl] acetate
CID 46878250
[(1S,3R,5R)-6-[(1R)-1-phenylethyl]-6-azabicyclo[3.2.1]octan-3-yl] acetate
CID 71454526
Benzyl-(2-heptoxy-2-oxoethyl)-dimethylazanium bromide
CID 137637644
Benzyl-dimethyl-(2-octoxy-2-oxoethyl)azanium bromide
CID 137639143
Benzyl-(2-hexoxy-2-oxoethyl)-dimethylazanium bromide
CID 137642612
Benzyl-(2-decoxy-2-oxoethyl)-dimethylazanium bromide
CID 137650884
Benzyl-dimethyl-(2-nonoxy-2-oxoethyl)azanium bromide
CID 137651901
Benzyl-(2-dodecoxy-2-oxoethyl)-dimethylazanium bromide
CID 137652521

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(1R)-1-phenylethyl]azepan-3-yl] acetate?
The IUPAC name of [(3S)-1-[(1R)-1-phenylethyl]azepan-3-yl] acetate (CID 138965988) is [(3S)-1-[(1R)-1-phenylethyl]azepan-3-yl] acetate.
What is the SMILES notation for [(3S)-1-[(1R)-1-phenylethyl]azepan-3-yl] acetate?
The canonical SMILES for [(3S)-1-[(1R)-1-phenylethyl]azepan-3-yl] acetate is CC(=O)O[C@H]1CCCCN([C@H](C)c2ccccc2)C1.
What is the InChIKey of [(3S)-1-[(1R)-1-phenylethyl]azepan-3-yl] acetate?
The InChIKey is GFDBXZBCGXOJTR-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H23NO2/c1-13(15-8-4-3-5-9-15)17-11-7-6-10-16(12-17)19-14(2)18/h3-5,8-9,13,16H,6-7,10-12H2,1-2H3/t13-,16+/m1/s1.
What are the key properties of [(3S)-1-[(1R)-1-phenylethyl]azepan-3-yl] acetate?
[(3S)-1-[(1R)-1-phenylethyl]azepan-3-yl] acetate has a molecular weight of 261.37 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(1R)-1-phenylethyl]azepan-3-yl] acetate is sourced from PubChem (CID 138965988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).