(3S,6R,8aR)-6-ethyl-3-phenyl-6-prop-2-enyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one

C18H23NO2 — CID 16724801

IUPAC(3S,6R,8aR)-6-ethyl-3-phenyl-6-prop-2-enyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESC=CC[C@@]1(CC)CC[C@H]2OC[C@H](c3ccccc3)N2C1=O
InChIInChI=1S/C18H23NO2/c1-3-11-18(4-2)12-10-16-19(17(18)20)15(13-21-16)14-8-6-5-7-9-14/h3,5-9,15-16H,1,4,10-13H2,2H3/t15-,16-,18+/m1/s1
InChIKeyXSAVZXRJQPNUKI-NUJGCVRESA-N
MW285.39 g/mol
LogP3.68
Rot. Bonds4

About (3S,6R,8aR)-6-ethyl-3-phenyl-6-prop-2-enyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one

(3S,6R,8aR)-6-ethyl-3-phenyl-6-prop-2-enyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one (PubChem CID 16724801) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is (3S,6R,8aR)-6-ethyl-3-phenyl-6-prop-2-enyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one.

Molecular Properties

Compound Name(3S,6R,8aR)-6-ethyl-3-phenyl-6-prop-2-enyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
PubChem CID16724801
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name(3S,6R,8aR)-6-ethyl-3-phenyl-6-prop-2-enyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESC=CC[C@@]1(CC)CC[C@H]2OC[C@H](c3ccccc3)N2C1=O
InChIInChI=1S/C18H23NO2/c1-3-11-18(4-2)12-10-16-19(17(18)20)15(13-21-16)14-8-6-5-7-9-14/h3,5-9,15-16H,1,4,10-13H2,2H3/t15-,16-,18+/m1/s1
InChIKeyXSAVZXRJQPNUKI-NUJGCVRESA-N
XLogP3.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,6R,8aR)-6-ethyl-3-phenyl-6-prop-2-enyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one with MolForge

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Related Compounds

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8a-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 12278702
(3R,8aS)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 10856922
(3R,5R)-5-methyl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 11074832
(4S)-3-[(3S)-3-methylhexanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 11161687
methyl (3R,5aR,9aS,10aS)-7,8-dimethyl-5-oxo-3-phenyl-3,6,9,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate
CID 11210462
methyl (3R,5aS,9aR,10aR)-7,8-dimethyl-5-oxo-3-phenyl-3,6,9,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate
CID 101255112
(S)-Methyl 5-oxo-5-(2-oxo-4-phenyloxazolidin-3-yl)pentanoate
CID 42604893
(3R)-4-methyl-1-[(4S)-4-phenyl-1,3-oxazolidin-3-yl]-3-(2,2,2-trifluoroethyl)pent-4-en-1-one
CID 142754357
(3R)-4-methyl-1-[(4S)-4-phenyl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pent-4-en-1-one
CID 142754369
(3S,4aS,7aR)-1-benzyl-4a-(ethoxymethyl)-3-fluoro-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-2-one
CID 176754058

Frequently Asked Questions

What is the IUPAC name of (3S,6R,8aR)-6-ethyl-3-phenyl-6-prop-2-enyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The IUPAC name of (3S,6R,8aR)-6-ethyl-3-phenyl-6-prop-2-enyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one (CID 16724801) is (3S,6R,8aR)-6-ethyl-3-phenyl-6-prop-2-enyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one.
What is the SMILES notation for (3S,6R,8aR)-6-ethyl-3-phenyl-6-prop-2-enyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The canonical SMILES for (3S,6R,8aR)-6-ethyl-3-phenyl-6-prop-2-enyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one is C=CC[C@@]1(CC)CC[C@H]2OC[C@H](c3ccccc3)N2C1=O.
What is the InChIKey of (3S,6R,8aR)-6-ethyl-3-phenyl-6-prop-2-enyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The InChIKey is XSAVZXRJQPNUKI-NUJGCVRESA-N. The full InChI is InChI=1S/C18H23NO2/c1-3-11-18(4-2)12-10-16-19(17(18)20)15(13-21-16)14-8-6-5-7-9-14/h3,5-9,15-16H,1,4,10-13H2,2H3/t15-,16-,18+/m1/s1.
What are the key properties of (3S,6R,8aR)-6-ethyl-3-phenyl-6-prop-2-enyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
(3S,6R,8aR)-6-ethyl-3-phenyl-6-prop-2-enyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one has a molecular weight of 285.39 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,8aR)-6-ethyl-3-phenyl-6-prop-2-enyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one is sourced from PubChem (CID 16724801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).