(2S,4aR,5S)-2-ethyl-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one

C17H21NO3 — CID 164667963

IUPAC(2S,4aR,5S)-2-ethyl-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one
SMILESCC[C@H]1C=C[C@@H]2[C@@H](OCc3ccccc3)CCC(=O)N2O1
InChIInChI=1S/C17H21NO3/c1-2-14-8-9-15-16(10-11-17(19)18(15)21-14)20-12-13-6-4-3-5-7-13/h3-9,14-16H,2,10-12H2,1H3/t14-,15+,16-/m0/s1
InChIKeyPLKZCTOITIGJTD-XHSDSOJGSA-N
MW287.36 g/mol
LogP2.84
Rot. Bonds4

About (2S,4aR,5S)-2-ethyl-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one

(2S,4aR,5S)-2-ethyl-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one (PubChem CID 164667963) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2S,4aR,5S)-2-ethyl-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one.

Molecular Properties

Compound Name(2S,4aR,5S)-2-ethyl-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one
PubChem CID164667963
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(2S,4aR,5S)-2-ethyl-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one
SMILESCC[C@H]1C=C[C@@H]2[C@@H](OCc3ccccc3)CCC(=O)N2O1
InChIInChI=1S/C17H21NO3/c1-2-14-8-9-15-16(10-11-17(19)18(15)21-14)20-12-13-6-4-3-5-7-13/h3-9,14-16H,2,10-12H2,1H3/t14-,15+,16-/m0/s1
InChIKeyPLKZCTOITIGJTD-XHSDSOJGSA-N
XLogP2.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexyl(2-phenylmorpholino)methanone
CID 16894670
(5R,6S)-6-[(Z)-3-hydroxyprop-1-enyl]-5-phenylmethoxypiperidin-2-one
CID 10015518
(4aR,5R)-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one
CID 10377855
3-Methylidene-1-(2-phenylmethoxyethyl)piperidin-2-one
CID 10847959
3-[(2R)-1-methylpiperidin-2-yl]-1-(3-phenylmethoxyazetidin-1-yl)propan-1-one
CID 97200599
1-Benzyl-5-(benzyloxy)piperidin-2-one
CID 13115620
(5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)piperidin-2-one
CID 10315823
(2R,4aR,5S)-2-ethyl-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one
CID 10979067
(4aS,5R)-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one
CID 11021587
benzyl (2R,3S)-2-(2-oxopropyl)-3-phenylmethoxypiperidine-1-carboxylate
CID 11394914
(6S)-6-[(1R)-1-phenylmethoxypropyl]piperidin-2-one
CID 14609818
(2S)-4-methyl-1-morpholin-4-yl-2-phenylmethoxypent-4-en-1-one
CID 15500412

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,5S)-2-ethyl-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one?
The IUPAC name of (2S,4aR,5S)-2-ethyl-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one (CID 164667963) is (2S,4aR,5S)-2-ethyl-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one.
What is the SMILES notation for (2S,4aR,5S)-2-ethyl-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one?
The canonical SMILES for (2S,4aR,5S)-2-ethyl-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one is CC[C@H]1C=C[C@@H]2[C@@H](OCc3ccccc3)CCC(=O)N2O1.
What is the InChIKey of (2S,4aR,5S)-2-ethyl-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one?
The InChIKey is PLKZCTOITIGJTD-XHSDSOJGSA-N. The full InChI is InChI=1S/C17H21NO3/c1-2-14-8-9-15-16(10-11-17(19)18(15)21-14)20-12-13-6-4-3-5-7-13/h3-9,14-16H,2,10-12H2,1H3/t14-,15+,16-/m0/s1.
What are the key properties of (2S,4aR,5S)-2-ethyl-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one?
(2S,4aR,5S)-2-ethyl-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one has a molecular weight of 287.36 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,5S)-2-ethyl-5-phenylmethoxy-4a,5,6,7-tetrahydro-2H-pyrido[1,2-b]oxazin-8-one is sourced from PubChem (CID 164667963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).