(4aR,7aR)-4-benzyl-6-(5-methyl-1,3-oxazole-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C18H19N3O4 — CID 110138847

IUPAC(4aR,7aR)-4-benzyl-6-(5-methyl-1,3-oxazole-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCc1ocnc1C(=O)N1C[C@@H]2[C@@H](C1)OCC(=O)N2Cc1ccccc1
InChIInChI=1S/C18H19N3O4/c1-12-17(19-11-25-12)18(23)20-8-14-15(9-20)24-10-16(22)21(14)7-13-5-3-2-4-6-13/h2-6,11,14-15H,7-10H2,1H3/t14-,15-/m1/s1
InChIKeyRXYFXNWQANVEKE-HUUCEWRRSA-N
MW341.37 g/mol
LogP1.24
Rot. Bonds3

About (4aR,7aR)-4-benzyl-6-(5-methyl-1,3-oxazole-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aR)-4-benzyl-6-(5-methyl-1,3-oxazole-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 110138847) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is (4aR,7aR)-4-benzyl-6-(5-methyl-1,3-oxazole-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aR)-4-benzyl-6-(5-methyl-1,3-oxazole-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID110138847
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name(4aR,7aR)-4-benzyl-6-(5-methyl-1,3-oxazole-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCc1ocnc1C(=O)N1C[C@@H]2[C@@H](C1)OCC(=O)N2Cc1ccccc1
InChIInChI=1S/C18H19N3O4/c1-12-17(19-11-25-12)18(23)20-8-14-15(9-20)24-10-16(22)21(14)7-13-5-3-2-4-6-13/h2-6,11,14-15H,7-10H2,1H3/t14-,15-/m1/s1
InChIKeyRXYFXNWQANVEKE-HUUCEWRRSA-N
XLogP1.24
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,7aR)-4-benzyl-6-(5-methyl-1,3-oxazole-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

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Related Compounds

(4aR,7aS)-4-benzyl-6-(cyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775203
6-(pyridine-4-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 78150779
(5aS,8aS)-5-benzyl-7-(1H-pyrazole-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 155495238
tert-butyl (4aR,8aS)-1-benzyl-2-oxo-5,7,8,8a-tetrahydro-4aH-pyrido[3,4-b][1,4]oxazine-6-carboxylate
CID 165147215
4-benzyl-2-methyl-5-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 56708853
(4aR,7aR)-4-[(3-methylphenyl)methyl]-6-[(2R)-oxolane-2-carbonyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97402742
(4aR,7aR)-4-benzyl-6-[(6-methyl-2-pyridinyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110131278
[(2R)-2-[(2R)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 95323240
N-[3-[(5aS,8aS)-5-benzyl-4-oxo-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-7-yl]-3-oxopropyl]methanesulfonamide
CID 154564499
(5aS,8aS)-5-benzyl-7-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154571757
(5aS,8aS)-5-benzyl-7-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154817464
(4aR,7aR)-6-(2-amino-6-methylpyrimidin-4-yl)-4-benzyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110131259

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4-benzyl-6-(5-methyl-1,3-oxazole-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aR)-4-benzyl-6-(5-methyl-1,3-oxazole-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 110138847) is (4aR,7aR)-4-benzyl-6-(5-methyl-1,3-oxazole-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aR)-4-benzyl-6-(5-methyl-1,3-oxazole-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aR)-4-benzyl-6-(5-methyl-1,3-oxazole-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is Cc1ocnc1C(=O)N1C[C@@H]2[C@@H](C1)OCC(=O)N2Cc1ccccc1.
What is the InChIKey of (4aR,7aR)-4-benzyl-6-(5-methyl-1,3-oxazole-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is RXYFXNWQANVEKE-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-12-17(19-11-25-12)18(23)20-8-14-15(9-20)24-10-16(22)21(14)7-13-5-3-2-4-6-13/h2-6,11,14-15H,7-10H2,1H3/t14-,15-/m1/s1.
What are the key properties of (4aR,7aR)-4-benzyl-6-(5-methyl-1,3-oxazole-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aR)-4-benzyl-6-(5-methyl-1,3-oxazole-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 341.37 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4-benzyl-6-(5-methyl-1,3-oxazole-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 110138847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).