(4aR,7aS)-6-cyclobutyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C16H20N2O2 — CID 56774966

IUPAC(4aR,7aS)-6-cyclobutyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(C3CCC3)C[C@H]2N1c1ccccc1
InChIInChI=1S/C16H20N2O2/c19-16-11-20-15-10-17(12-7-4-8-12)9-14(15)18(16)13-5-2-1-3-6-13/h1-3,5-6,12,14-15H,4,7-11H2/t14-,15+/m1/s1
InChIKeyIKAQBHCIIIPTBB-CABCVRRESA-N
MW272.35 g/mol
LogP1.66
Rot. Bonds2

About (4aR,7aS)-6-cyclobutyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-6-cyclobutyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56774966) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (4aR,7aS)-6-cyclobutyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-cyclobutyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56774966
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name(4aR,7aS)-6-cyclobutyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(C3CCC3)C[C@H]2N1c1ccccc1
InChIInChI=1S/C16H20N2O2/c19-16-11-20-15-10-17(12-7-4-8-12)9-14(15)18(16)13-5-2-1-3-6-13/h1-3,5-6,12,14-15H,4,7-11H2/t14-,15+/m1/s1
InChIKeyIKAQBHCIIIPTBB-CABCVRRESA-N
XLogP1.66
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 198799
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CID 2162765
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CID 56774968
CID 56774968
CID 110783
CID 110783
CID 7341013
CID 7341013
CID 56774971
CID 56774971
CID 56775197
CID 56775197
CID 56775318
CID 56775318
CID 56775326
CID 56775326
CID 110108720
CID 110108720
CID 110108722
CID 110108722
CID 110131901
CID 110131901

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-cyclobutyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-cyclobutyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56774966) is (4aR,7aS)-6-cyclobutyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-6-cyclobutyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-cyclobutyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@H]2CN(C3CCC3)C[C@H]2N1c1ccccc1.
What is the InChIKey of (4aR,7aS)-6-cyclobutyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is IKAQBHCIIIPTBB-CABCVRRESA-N. The full InChI is InChI=1S/C16H20N2O2/c19-16-11-20-15-10-17(12-7-4-8-12)9-14(15)18(16)13-5-2-1-3-6-13/h1-3,5-6,12,14-15H,4,7-11H2/t14-,15+/m1/s1.
What are the key properties of (4aR,7aS)-6-cyclobutyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-cyclobutyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 272.35 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-cyclobutyl-4-phenyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56774966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).