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

C17H20N2O3 — CID 56775203

IUPAC(4aR,7aS)-4-benzyl-6-(cyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C(C1CC1)N1C[C@@H]2OCC(=O)N(Cc3ccccc3)[C@@H]2C1
InChIInChI=1S/C17H20N2O3/c20-16-11-22-15-10-18(17(21)13-6-7-13)9-14(15)19(16)8-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2/t14-,15+/m1/s1
InChIKeyUSJWCWVDQJVQJB-CABCVRRESA-N
MW300.36 g/mol
LogP1.03
Rot. Bonds3

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

(4aR,7aS)-4-benzyl-6-(cyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775203) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is (4aR,7aS)-4-benzyl-6-(cyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-4-benzyl-6-(cyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775203
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name(4aR,7aS)-4-benzyl-6-(cyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C(C1CC1)N1C[C@@H]2OCC(=O)N(Cc3ccccc3)[C@@H]2C1
InChIInChI=1S/C17H20N2O3/c20-16-11-22-15-10-18(17(21)13-6-7-13)9-14(15)19(16)8-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2/t14-,15+/m1/s1
InChIKeyUSJWCWVDQJVQJB-CABCVRRESA-N
XLogP1.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4aR,7aR)-6-(oxane-4-carbonyl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 127021437
(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
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
(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-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 155985802
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
(4aR,7aR)-4-benzyl-6-(1H-pyrazol-5-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110112078
(4aS,7aS)-4-[(4-fluorophenyl)methyl]-6-(2-pyrrolidin-1-ylacetyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110138722
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
1-benzyl-4a,5,6,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazin-2-one
CID 151179103
(5aS,8aS)-5-benzyl-7-[4-(1H-pyrazol-4-yl)butanoyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 155500735

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-benzyl-6-(cyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-4-benzyl-6-(cyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775203) is (4aR,7aS)-4-benzyl-6-(cyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-4-benzyl-6-(cyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-4-benzyl-6-(cyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C(C1CC1)N1C[C@@H]2OCC(=O)N(Cc3ccccc3)[C@@H]2C1.
What is the InChIKey of (4aR,7aS)-4-benzyl-6-(cyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is USJWCWVDQJVQJB-CABCVRRESA-N. The full InChI is InChI=1S/C17H20N2O3/c20-16-11-22-15-10-18(17(21)13-6-7-13)9-14(15)19(16)8-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2/t14-,15+/m1/s1.
What are the key properties of (4aR,7aS)-4-benzyl-6-(cyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-4-benzyl-6-(cyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 300.36 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-benzyl-6-(cyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).