(4aS,7aS)-6-(4-chlorobenzoyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C14H15ClN2O3 — CID 110139828

IUPAC(4aS,7aS)-6-(4-chlorobenzoyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCN1C(=O)CO[C@H]2CN(C(=O)c3ccc(Cl)cc3)C[C@@H]21
InChIInChI=1S/C14H15ClN2O3/c1-16-11-6-17(7-12(11)20-8-13(16)18)14(19)9-2-4-10(15)5-3-9/h2-5,11-12H,6-8H2,1H3/t11-,12-/m0/s1
InChIKeyGKJYJNFBZMWQFK-RYUDHWBXSA-N
MW294.74 g/mol
LogP1.02
Rot. Bonds1

About (4aS,7aS)-6-(4-chlorobenzoyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aS,7aS)-6-(4-chlorobenzoyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 110139828) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is (4aS,7aS)-6-(4-chlorobenzoyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,7aS)-6-(4-chlorobenzoyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID110139828
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC Name(4aS,7aS)-6-(4-chlorobenzoyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCN1C(=O)CO[C@H]2CN(C(=O)c3ccc(Cl)cc3)C[C@@H]21
InChIInChI=1S/C14H15ClN2O3/c1-16-11-6-17(7-12(11)20-8-13(16)18)14(19)9-2-4-10(15)5-3-9/h2-5,11-12H,6-8H2,1H3/t11-,12-/m0/s1
InChIKeyGKJYJNFBZMWQFK-RYUDHWBXSA-N
XLogP1.02
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 154568012
(4aS,7aS)-4-methyl-6-(quinoline-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(4-chlorobenzoyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,7aS)-6-(4-chlorobenzoyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 110139828) is (4aS,7aS)-6-(4-chlorobenzoyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,7aS)-6-(4-chlorobenzoyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,7aS)-6-(4-chlorobenzoyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is CN1C(=O)CO[C@H]2CN(C(=O)c3ccc(Cl)cc3)C[C@@H]21.
What is the InChIKey of (4aS,7aS)-6-(4-chlorobenzoyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is GKJYJNFBZMWQFK-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c1-16-11-6-17(7-12(11)20-8-13(16)18)14(19)9-2-4-10(15)5-3-9/h2-5,11-12H,6-8H2,1H3/t11-,12-/m0/s1.
What are the key properties of (4aS,7aS)-6-(4-chlorobenzoyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aS,7aS)-6-(4-chlorobenzoyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 294.74 g/mol, XLogP of 1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(4-chlorobenzoyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 110139828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).