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

C16H21NO2 — CID 11601337

IUPAC(3R,6S,8aS)-6-ethyl-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESCC[C@H]1CC[C@]2(C)OC[C@@H](c3ccccc3)N2C1=O
InChIInChI=1S/C16H21NO2/c1-3-12-9-10-16(2)17(15(12)18)14(11-19-16)13-7-5-4-6-8-13/h4-8,12,14H,3,9-11H2,1-2H3/t12-,14-,16-/m0/s1
InChIKeyCVUPINAJUVIFFA-NOLJZWGESA-N
MW259.35 g/mol
LogP3.12
Rot. Bonds2

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

(3R,6S,8aS)-6-ethyl-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one (PubChem CID 11601337) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (3R,6S,8aS)-6-ethyl-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one.

Molecular Properties

Compound Name(3R,6S,8aS)-6-ethyl-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
PubChem CID11601337
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(3R,6S,8aS)-6-ethyl-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESCC[C@H]1CC[C@]2(C)OC[C@@H](c3ccccc3)N2C1=O
InChIInChI=1S/C16H21NO2/c1-3-12-9-10-16(2)17(15(12)18)14(11-19-16)13-7-5-4-6-8-13/h4-8,12,14H,3,9-11H2,1-2H3/t12-,14-,16-/m0/s1
InChIKeyCVUPINAJUVIFFA-NOLJZWGESA-N
XLogP3.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

(3S,7aR,11aR)-9-benzyl-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one
CID 168275580
(3S,7aR,11aR)-3-isopropyl-9-(p-tolylmethyl)-2,3,6,7,7a,8,10,11-octahydrooxazolo[2,3-j][1,6]naphthyridin-5-one
CID 168287679
(3S,7aR,11aR)-9-benzyl-3-tert-butyl-2,3,6,7,7a,8,10,11-octahydrooxazolo[2,3-j][1,6]naphthyridin-5-one
CID 168277669
(3S,7aR,11aR)-9-benzyl-3-cyclopropyl-2,3,6,7,7a,8,10,11-octahydrooxazolo[2,3-j][1,6]naphthyridin-5-one
CID 168293855
(3S,7aR,11aR)-9-benzyl-3-butan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one
CID 168296880
(3S,7aR,11aR)-9-benzyl-3-ethyl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-one
CID 168271159
(3S,6R,7aR,11aR)-6-allyl-3-isopropyl-9-[[4-(trifluoromethyl)phenyl]methyl]-2,3,6,7,7a,8,10,11-octahydrooxazolo[2,3-j][1,6]naphthyridin-5-one
CID 170611587
(3S,6S,7aR,11aR)-6-allyl-3-isopropyl-9-[[4-(trifluoromethyl)phenyl]methyl]-2,3,6,7,7a,8,10,11-octahydrooxazolo[2,3-j][1,6]naphthyridin-5-one
CID 170611715
(3S,6R,7aR,11aR)-6-isobutyl-3-isopropyl-9-[[4-(trifluoromethyl)phenyl]methyl]-2,3,6,7,7a,8,10,11-octahydrooxazolo[2,3-j][1,6]naphthyridin-5-one
CID 170611718
(1R,4S,9R)-4-isopropyl-11-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,11-diazatricyclo[7.5.0.01,5]tetradecan-6-one
CID 172054019
(3S,6R,7aR,11aR)-6-ethyl-3-isopropyl-9-[[4-(trifluoromethyl)phenyl]methyl]-2,3,6,7,7a,8,10,11-octahydrooxazolo[2,3-j][1,6]naphthyridin-5-one
CID 172054086
(3S,7aR,11aR)-9-[(4-fluorophenyl)methyl]-3-isopropyl-2,3,6,7,7a,8,10,11-octahydrooxazolo[2,3-j][1,6]naphthyridin-5-one
CID 172054556

Frequently Asked Questions

What is the IUPAC name of (3R,6S,8aS)-6-ethyl-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The IUPAC name of (3R,6S,8aS)-6-ethyl-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one (CID 11601337) is (3R,6S,8aS)-6-ethyl-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one.
What is the SMILES notation for (3R,6S,8aS)-6-ethyl-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The canonical SMILES for (3R,6S,8aS)-6-ethyl-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one is CC[C@H]1CC[C@]2(C)OC[C@@H](c3ccccc3)N2C1=O.
What is the InChIKey of (3R,6S,8aS)-6-ethyl-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The InChIKey is CVUPINAJUVIFFA-NOLJZWGESA-N. The full InChI is InChI=1S/C16H21NO2/c1-3-12-9-10-16(2)17(15(12)18)14(11-19-16)13-7-5-4-6-8-13/h4-8,12,14H,3,9-11H2,1-2H3/t12-,14-,16-/m0/s1.
What are the key properties of (3R,6S,8aS)-6-ethyl-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
(3R,6S,8aS)-6-ethyl-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one has a molecular weight of 259.35 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,8aS)-6-ethyl-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one is sourced from PubChem (CID 11601337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).