(4aR,7aS)-4-(2-methoxyethyl)-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C14H24N2O4 — CID 56775122

IUPAC(4aR,7aS)-4-(2-methoxyethyl)-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCOCCN1C(=O)CO[C@H]2CN(C3CCOCC3)C[C@H]21
InChIInChI=1S/C14H24N2O4/c1-18-7-4-16-12-8-15(11-2-5-19-6-3-11)9-13(12)20-10-14(16)17/h11-13H,2-10H2,1H3/t12-,13+/m1/s1
InChIKeyZAYPVRUPAFSCOL-OLZOCXBDSA-N
MW284.36 g/mol
LogP-0.28
Rot. Bonds4

About (4aR,7aS)-4-(2-methoxyethyl)-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-4-(2-methoxyethyl)-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775122) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is (4aR,7aS)-4-(2-methoxyethyl)-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-4-(2-methoxyethyl)-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775122
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Name(4aR,7aS)-4-(2-methoxyethyl)-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCOCCN1C(=O)CO[C@H]2CN(C3CCOCC3)C[C@H]21
InChIInChI=1S/C14H24N2O4/c1-18-7-4-16-12-8-15(11-2-5-19-6-3-11)9-13(12)20-10-14(16)17/h11-13H,2-10H2,1H3/t12-,13+/m1/s1
InChIKeyZAYPVRUPAFSCOL-OLZOCXBDSA-N
XLogP-0.28
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(2-methoxyethyl)-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-4-(2-methoxyethyl)-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775122) is (4aR,7aS)-4-(2-methoxyethyl)-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-4-(2-methoxyethyl)-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-4-(2-methoxyethyl)-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is COCCN1C(=O)CO[C@H]2CN(C3CCOCC3)C[C@H]21.
What is the InChIKey of (4aR,7aS)-4-(2-methoxyethyl)-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is ZAYPVRUPAFSCOL-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-18-7-4-16-12-8-15(11-2-5-19-6-3-11)9-13(12)20-10-14(16)17/h11-13H,2-10H2,1H3/t12-,13+/m1/s1.
What are the key properties of (4aR,7aS)-4-(2-methoxyethyl)-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-4-(2-methoxyethyl)-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 284.36 g/mol, XLogP of -0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(2-methoxyethyl)-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).