(4S,6S,8aS)-4-phenyl-6-propan-2-yl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one

C16H21NO2 — CID 25179616

IUPAC(4S,6S,8aS)-4-phenyl-6-propan-2-yl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one
SMILESCC(C)[C@@H]1CC[C@H]2C(=O)OC[C@H](c3ccccc3)N21
InChIInChI=1S/C16H21NO2/c1-11(2)13-8-9-14-16(18)19-10-15(17(13)14)12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3/t13-,14-,15+/m0/s1
InChIKeyIIFHPPYLQOXRIT-SOUVJXGZSA-N
MW259.35 g/mol
LogP2.77
Rot. Bonds2

About (4S,6S,8aS)-4-phenyl-6-propan-2-yl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one

(4S,6S,8aS)-4-phenyl-6-propan-2-yl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one (PubChem CID 25179616) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (4S,6S,8aS)-4-phenyl-6-propan-2-yl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one.

Molecular Properties

Compound Name(4S,6S,8aS)-4-phenyl-6-propan-2-yl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one
PubChem CID25179616
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(4S,6S,8aS)-4-phenyl-6-propan-2-yl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one
SMILESCC(C)[C@@H]1CC[C@H]2C(=O)OC[C@H](c3ccccc3)N21
InChIInChI=1S/C16H21NO2/c1-11(2)13-8-9-14-16(18)19-10-15(17(13)14)12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3/t13-,14-,15+/m0/s1
InChIKeyIIFHPPYLQOXRIT-SOUVJXGZSA-N
XLogP2.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S,6S,8aS)-4-phenyl-6-propan-2-yl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one with MolForge

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Related Compounds

(4S,6S,8S,8aS)-4-phenyl-6-propan-2-yl-8-(trimethylsilylmethyl)-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one
CID 11772351
2-phenyl-1,5-di(propan-2-yl)pyrrolidine
CID 21303250
(2S,8S,12S)-12-phenyl-10-oxa-1-azatricyclo[6.4.0.02,6]dodec-6-en-9-one
CID 15537521
(2S,3S,6R,8S,12S)-3-methoxy-12-phenyl-10-oxa-4-thia-1-azatricyclo[6.4.0.02,6]dodecan-9-one
CID 102001597
3-(3-methylbutanoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 67991997
1-[1-(2,5-diphenylpyrrolidin-1-yl)ethyl]-2,5-diphenylpyrrolidine
CID 89471638
(2R,3aR,7R)-2-(hydroxymethyl)-2-methyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
CID 100932164
(4R)-4-phenyl-3-[(1S)-1-trimethylsilyloxyethyl]-1,3-oxazolidin-2-one
CID 134936571
(4R)-4-phenyl-3-[(Z)-2-tri(propan-2-yl)silylethenyl]-1,3-oxazolidin-2-one
CID 11588253
4-phenyl-3-(2-phenylpropanoyl)-1,3-oxazolidin-2-one
CID 59942448
(4S,7R)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carbonitrile
CID 134864071
(5R,8aR)-5-phenyl-1,3-dipyridin-4-yl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one
CID 69484854

Frequently Asked Questions

What is the IUPAC name of (4S,6S,8aS)-4-phenyl-6-propan-2-yl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one?
The IUPAC name of (4S,6S,8aS)-4-phenyl-6-propan-2-yl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one (CID 25179616) is (4S,6S,8aS)-4-phenyl-6-propan-2-yl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one.
What is the SMILES notation for (4S,6S,8aS)-4-phenyl-6-propan-2-yl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one?
The canonical SMILES for (4S,6S,8aS)-4-phenyl-6-propan-2-yl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one is CC(C)[C@@H]1CC[C@H]2C(=O)OC[C@H](c3ccccc3)N21.
What is the InChIKey of (4S,6S,8aS)-4-phenyl-6-propan-2-yl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one?
The InChIKey is IIFHPPYLQOXRIT-SOUVJXGZSA-N. The full InChI is InChI=1S/C16H21NO2/c1-11(2)13-8-9-14-16(18)19-10-15(17(13)14)12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3/t13-,14-,15+/m0/s1.
What are the key properties of (4S,6S,8aS)-4-phenyl-6-propan-2-yl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one?
(4S,6S,8aS)-4-phenyl-6-propan-2-yl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one has a molecular weight of 259.35 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S,8aS)-4-phenyl-6-propan-2-yl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one is sourced from PubChem (CID 25179616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).