ethyl 2-[3-[(1S)-1-[(6S)-6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenoxy]acetate

C23H27NO5 — CID 66857031

IUPACethyl 2-[3-[(1S)-1-[(6S)-6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc([C@H](C)N2CC[C@@](C)(c3ccccc3)OC2=O)c1
InChIInChI=1S/C23H27NO5/c1-4-27-21(25)16-28-20-12-8-9-18(15-20)17(2)24-14-13-23(3,29-22(24)26)19-10-6-5-7-11-19/h5-12,15,17H,4,13-14,16H2,1-3H3/t17-,23-/m0/s1
InChIKeyAVYZVIUJYJBNEJ-SBUREZEXSA-N
MW397.47 g/mol
LogP4.45
Rot. Bonds7

About ethyl 2-[3-[(1S)-1-[(6S)-6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenoxy]acetate

ethyl 2-[3-[(1S)-1-[(6S)-6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenoxy]acetate (PubChem CID 66857031) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is ethyl 2-[3-[(1S)-1-[(6S)-6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(1S)-1-[(6S)-6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenoxy]acetate
PubChem CID66857031
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Nameethyl 2-[3-[(1S)-1-[(6S)-6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc([C@H](C)N2CC[C@@](C)(c3ccccc3)OC2=O)c1
InChIInChI=1S/C23H27NO5/c1-4-27-21(25)16-28-20-12-8-9-18(15-20)17(2)24-14-13-23(3,29-22(24)26)19-10-6-5-7-11-19/h5-12,15,17H,4,13-14,16H2,1-3H3/t17-,23-/m0/s1
InChIKeyAVYZVIUJYJBNEJ-SBUREZEXSA-N
XLogP4.45
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(1S)-1-[(6S)-6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[3-[(1S)-1-[(6S)-6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenoxy]acetate (CID 66857031) is ethyl 2-[3-[(1S)-1-[(6S)-6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-[(1S)-1-[(6S)-6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-[(1S)-1-[(6S)-6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenoxy]acetate is CCOC(=O)COc1cccc([C@H](C)N2CC[C@@](C)(c3ccccc3)OC2=O)c1.
What is the InChIKey of ethyl 2-[3-[(1S)-1-[(6S)-6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenoxy]acetate?
The InChIKey is AVYZVIUJYJBNEJ-SBUREZEXSA-N. The full InChI is InChI=1S/C23H27NO5/c1-4-27-21(25)16-28-20-12-8-9-18(15-20)17(2)24-14-13-23(3,29-22(24)26)19-10-6-5-7-11-19/h5-12,15,17H,4,13-14,16H2,1-3H3/t17-,23-/m0/s1.
What are the key properties of ethyl 2-[3-[(1S)-1-[(6S)-6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenoxy]acetate?
ethyl 2-[3-[(1S)-1-[(6S)-6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenoxy]acetate has a molecular weight of 397.47 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(1S)-1-[(6S)-6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenoxy]acetate is sourced from PubChem (CID 66857031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).