(6R,8aR)-8a-ethyl-4,4-dimethyl-6-(2-oxopentyl)-3,6,7,8-tetrahydropyrrolo[2,1-c][1,4]oxazin-1-one

C16H27NO3 — CID 134968554

IUPAC(6R,8aR)-8a-ethyl-4,4-dimethyl-6-(2-oxopentyl)-3,6,7,8-tetrahydropyrrolo[2,1-c][1,4]oxazin-1-one
SMILESCCCC(=O)C[C@H]1CC[C@]2(CC)C(=O)OCC(C)(C)N12
InChIInChI=1S/C16H27NO3/c1-5-7-13(18)10-12-8-9-16(6-2)14(19)20-11-15(3,4)17(12)16/h12H,5-11H2,1-4H3/t12-,16-/m1/s1
InChIKeyGGMWRTQBSBZMLK-MLGOLLRUSA-N
MW281.40 g/mol
LogP2.69
Rot. Bonds5

About (6R,8aR)-8a-ethyl-4,4-dimethyl-6-(2-oxopentyl)-3,6,7,8-tetrahydropyrrolo[2,1-c][1,4]oxazin-1-one

(6R,8aR)-8a-ethyl-4,4-dimethyl-6-(2-oxopentyl)-3,6,7,8-tetrahydropyrrolo[2,1-c][1,4]oxazin-1-one (PubChem CID 134968554) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is (6R,8aR)-8a-ethyl-4,4-dimethyl-6-(2-oxopentyl)-3,6,7,8-tetrahydropyrrolo[2,1-c][1,4]oxazin-1-one.

Molecular Properties

Compound Name(6R,8aR)-8a-ethyl-4,4-dimethyl-6-(2-oxopentyl)-3,6,7,8-tetrahydropyrrolo[2,1-c][1,4]oxazin-1-one
PubChem CID134968554
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name(6R,8aR)-8a-ethyl-4,4-dimethyl-6-(2-oxopentyl)-3,6,7,8-tetrahydropyrrolo[2,1-c][1,4]oxazin-1-one
SMILESCCCC(=O)C[C@H]1CC[C@]2(CC)C(=O)OCC(C)(C)N12
InChIInChI=1S/C16H27NO3/c1-5-7-13(18)10-12-8-9-16(6-2)14(19)20-11-15(3,4)17(12)16/h12H,5-11H2,1-4H3/t12-,16-/m1/s1
InChIKeyGGMWRTQBSBZMLK-MLGOLLRUSA-N
XLogP2.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R,8aR)-8a-ethyl-4,4-dimethyl-6-(2-oxopentyl)-3,6,7,8-tetrahydropyrrolo[2,1-c][1,4]oxazin-1-one?
The IUPAC name of (6R,8aR)-8a-ethyl-4,4-dimethyl-6-(2-oxopentyl)-3,6,7,8-tetrahydropyrrolo[2,1-c][1,4]oxazin-1-one (CID 134968554) is (6R,8aR)-8a-ethyl-4,4-dimethyl-6-(2-oxopentyl)-3,6,7,8-tetrahydropyrrolo[2,1-c][1,4]oxazin-1-one.
What is the SMILES notation for (6R,8aR)-8a-ethyl-4,4-dimethyl-6-(2-oxopentyl)-3,6,7,8-tetrahydropyrrolo[2,1-c][1,4]oxazin-1-one?
The canonical SMILES for (6R,8aR)-8a-ethyl-4,4-dimethyl-6-(2-oxopentyl)-3,6,7,8-tetrahydropyrrolo[2,1-c][1,4]oxazin-1-one is CCCC(=O)C[C@H]1CC[C@]2(CC)C(=O)OCC(C)(C)N12.
What is the InChIKey of (6R,8aR)-8a-ethyl-4,4-dimethyl-6-(2-oxopentyl)-3,6,7,8-tetrahydropyrrolo[2,1-c][1,4]oxazin-1-one?
The InChIKey is GGMWRTQBSBZMLK-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H27NO3/c1-5-7-13(18)10-12-8-9-16(6-2)14(19)20-11-15(3,4)17(12)16/h12H,5-11H2,1-4H3/t12-,16-/m1/s1.
What are the key properties of (6R,8aR)-8a-ethyl-4,4-dimethyl-6-(2-oxopentyl)-3,6,7,8-tetrahydropyrrolo[2,1-c][1,4]oxazin-1-one?
(6R,8aR)-8a-ethyl-4,4-dimethyl-6-(2-oxopentyl)-3,6,7,8-tetrahydropyrrolo[2,1-c][1,4]oxazin-1-one has a molecular weight of 281.40 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8aR)-8a-ethyl-4,4-dimethyl-6-(2-oxopentyl)-3,6,7,8-tetrahydropyrrolo[2,1-c][1,4]oxazin-1-one is sourced from PubChem (CID 134968554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).