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

C15H24N2O3 — CID 56775219

IUPAC(4aR,7aS)-6-acetyl-4-(cyclohexylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCC(=O)N1C[C@@H]2OCC(=O)N(CC3CCCCC3)[C@@H]2C1
InChIInChI=1S/C15H24N2O3/c1-11(18)16-8-13-14(9-16)20-10-15(19)17(13)7-12-5-3-2-4-6-12/h12-14H,2-10H2,1H3/t13-,14+/m1/s1
InChIKeyUEAXIRVUDXWVQW-KGLIPLIRSA-N
MW280.37 g/mol
LogP1.02
Rot. Bonds2

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

(4aR,7aS)-6-acetyl-4-(cyclohexylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775219) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is (4aR,7aS)-6-acetyl-4-(cyclohexylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-acetyl-4-(cyclohexylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775219
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name(4aR,7aS)-6-acetyl-4-(cyclohexylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCC(=O)N1C[C@@H]2OCC(=O)N(CC3CCCCC3)[C@@H]2C1
InChIInChI=1S/C15H24N2O3/c1-11(18)16-8-13-14(9-16)20-10-15(19)17(13)7-12-5-3-2-4-6-12/h12-14H,2-10H2,1H3/t13-,14+/m1/s1
InChIKeyUEAXIRVUDXWVQW-KGLIPLIRSA-N
XLogP1.02
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-acetyl-4-(cyclohexylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-acetyl-4-(cyclohexylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775219) is (4aR,7aS)-6-acetyl-4-(cyclohexylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-6-acetyl-4-(cyclohexylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-acetyl-4-(cyclohexylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is CC(=O)N1C[C@@H]2OCC(=O)N(CC3CCCCC3)[C@@H]2C1.
What is the InChIKey of (4aR,7aS)-6-acetyl-4-(cyclohexylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is UEAXIRVUDXWVQW-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-11(18)16-8-13-14(9-16)20-10-15(19)17(13)7-12-5-3-2-4-6-12/h12-14H,2-10H2,1H3/t13-,14+/m1/s1.
What are the key properties of (4aR,7aS)-6-acetyl-4-(cyclohexylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-acetyl-4-(cyclohexylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 280.37 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-acetyl-4-(cyclohexylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).