(4aR,7aR)-4-ethyl-6-(1-fluorocyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C12H17FN2O3 — CID 131684348

IUPAC(4aR,7aR)-4-ethyl-6-(1-fluorocyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCCN1C(=O)CO[C@@H]2CN(C(=O)C3(F)CC3)C[C@H]21
InChIInChI=1S/C12H17FN2O3/c1-2-15-8-5-14(11(17)12(13)3-4-12)6-9(8)18-7-10(15)16/h8-9H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyNDVKUZMCQGJXQK-RKDXNWHRSA-N
MW256.28 g/mol
LogP-0.05
Rot. Bonds2

About (4aR,7aR)-4-ethyl-6-(1-fluorocyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aR)-4-ethyl-6-(1-fluorocyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 131684348) has the molecular formula C12H17FN2O3 and a molecular weight of 256.28 g/mol. Its IUPAC name is (4aR,7aR)-4-ethyl-6-(1-fluorocyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aR)-4-ethyl-6-(1-fluorocyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID131684348
Molecular FormulaC12H17FN2O3
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC Name(4aR,7aR)-4-ethyl-6-(1-fluorocyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCCN1C(=O)CO[C@@H]2CN(C(=O)C3(F)CC3)C[C@H]21
InChIInChI=1S/C12H17FN2O3/c1-2-15-8-5-14(11(17)12(13)3-4-12)6-9(8)18-7-10(15)16/h8-9H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyNDVKUZMCQGJXQK-RKDXNWHRSA-N
XLogP-0.05
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,7aR)-4-ethyl-6-(1-fluorocyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4-ethyl-6-(1-fluorocyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aR)-4-ethyl-6-(1-fluorocyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 131684348) is (4aR,7aR)-4-ethyl-6-(1-fluorocyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aR)-4-ethyl-6-(1-fluorocyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aR)-4-ethyl-6-(1-fluorocyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is CCN1C(=O)CO[C@@H]2CN(C(=O)C3(F)CC3)C[C@H]21.
What is the InChIKey of (4aR,7aR)-4-ethyl-6-(1-fluorocyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is NDVKUZMCQGJXQK-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H17FN2O3/c1-2-15-8-5-14(11(17)12(13)3-4-12)6-9(8)18-7-10(15)16/h8-9H,2-7H2,1H3/t8-,9-/m1/s1.
What are the key properties of (4aR,7aR)-4-ethyl-6-(1-fluorocyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aR)-4-ethyl-6-(1-fluorocyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 256.28 g/mol, XLogP of -0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4-ethyl-6-(1-fluorocyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 131684348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).