[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone

C13H21FN2O3 — CID 131687064

IUPAC[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone
SMILESCOCCN1CCO[C@H]2CN(C(=O)C3(F)CC3)C[C@H]21
InChIInChI=1S/C13H21FN2O3/c1-18-6-4-15-5-7-19-11-9-16(8-10(11)15)12(17)13(14)2-3-13/h10-11H,2-9H2,1H3/t10-,11+/m1/s1
InChIKeyBZABAPVYCFPDIU-MNOVXSKESA-N
MW272.32 g/mol
LogP0.05
Rot. Bonds4

About [(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone

[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone (PubChem CID 131687064) has the molecular formula C13H21FN2O3 and a molecular weight of 272.32 g/mol. Its IUPAC name is [(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone
PubChem CID131687064
Molecular FormulaC13H21FN2O3
Molecular Weight272.32 g/mol
Exact Mass272.15
IUPAC Name[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone
SMILESCOCCN1CCO[C@H]2CN(C(=O)C3(F)CC3)C[C@H]21
InChIInChI=1S/C13H21FN2O3/c1-18-6-4-15-5-7-19-11-9-16(8-10(11)15)12(17)13(14)2-3-13/h10-11H,2-9H2,1H3/t10-,11+/m1/s1
InChIKeyBZABAPVYCFPDIU-MNOVXSKESA-N
XLogP0.05
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone?
The IUPAC name of [(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone (CID 131687064) is [(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone.
What is the SMILES notation for [(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone?
The canonical SMILES for [(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone is COCCN1CCO[C@H]2CN(C(=O)C3(F)CC3)C[C@H]21.
What is the InChIKey of [(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone?
The InChIKey is BZABAPVYCFPDIU-MNOVXSKESA-N. The full InChI is InChI=1S/C13H21FN2O3/c1-18-6-4-15-5-7-19-11-9-16(8-10(11)15)12(17)13(14)2-3-13/h10-11H,2-9H2,1H3/t10-,11+/m1/s1.
What are the key properties of [(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone?
[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone has a molecular weight of 272.32 g/mol, XLogP of 0.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone is sourced from PubChem (CID 131687064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).