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

C14H22N2O4 — CID 97402660

IUPAC(4aR,7aR)-4-ethyl-6-(oxane-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCCN1C(=O)CO[C@@H]2CN(C(=O)C3CCOCC3)C[C@H]21
InChIInChI=1S/C14H22N2O4/c1-2-16-11-7-15(8-12(11)20-9-13(16)17)14(18)10-3-5-19-6-4-10/h10-12H,2-9H2,1H3/t11-,12-/m1/s1
InChIKeySMTDNYVGNIHOOK-VXGBXAGGSA-N
MW282.34 g/mol
LogP-0.13
Rot. Bonds2

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

(4aR,7aR)-4-ethyl-6-(oxane-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 97402660) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is (4aR,7aR)-4-ethyl-6-(oxane-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aR)-4-ethyl-6-(oxane-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID97402660
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name(4aR,7aR)-4-ethyl-6-(oxane-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCCN1C(=O)CO[C@@H]2CN(C(=O)C3CCOCC3)C[C@H]21
InChIInChI=1S/C14H22N2O4/c1-2-16-11-7-15(8-12(11)20-9-13(16)17)14(18)10-3-5-19-6-4-10/h10-12H,2-9H2,1H3/t11-,12-/m1/s1
InChIKeySMTDNYVGNIHOOK-VXGBXAGGSA-N
XLogP-0.13
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4-ethyl-6-(oxane-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aR)-4-ethyl-6-(oxane-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 97402660) is (4aR,7aR)-4-ethyl-6-(oxane-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aR)-4-ethyl-6-(oxane-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aR)-4-ethyl-6-(oxane-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is CCN1C(=O)CO[C@@H]2CN(C(=O)C3CCOCC3)C[C@H]21.
What is the InChIKey of (4aR,7aR)-4-ethyl-6-(oxane-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is SMTDNYVGNIHOOK-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-2-16-11-7-15(8-12(11)20-9-13(16)17)14(18)10-3-5-19-6-4-10/h10-12H,2-9H2,1H3/t11-,12-/m1/s1.
What are the key properties of (4aR,7aR)-4-ethyl-6-(oxane-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aR)-4-ethyl-6-(oxane-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 282.34 g/mol, XLogP of -0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4-ethyl-6-(oxane-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 97402660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).