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

C16H27N3O4 — CID 56775127

IUPAC(4aR,7aS)-6-(1-acetylpiperidin-4-yl)-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCOCCN1C(=O)CO[C@H]2CN(C3CCN(C(C)=O)CC3)C[C@H]21
InChIInChI=1S/C16H27N3O4/c1-12(20)17-5-3-13(4-6-17)18-9-14-15(10-18)23-11-16(21)19(14)7-8-22-2/h13-15H,3-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyDHVABNPKVDSDCW-CABCVRRESA-N
MW325.41 g/mol
LogP-0.44
Rot. Bonds4

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

(4aR,7aS)-6-(1-acetylpiperidin-4-yl)-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775127) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is (4aR,7aS)-6-(1-acetylpiperidin-4-yl)-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-(1-acetylpiperidin-4-yl)-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775127
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Name(4aR,7aS)-6-(1-acetylpiperidin-4-yl)-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCOCCN1C(=O)CO[C@H]2CN(C3CCN(C(C)=O)CC3)C[C@H]21
InChIInChI=1S/C16H27N3O4/c1-12(20)17-5-3-13(4-6-17)18-9-14-15(10-18)23-11-16(21)19(14)7-8-22-2/h13-15H,3-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyDHVABNPKVDSDCW-CABCVRRESA-N
XLogP-0.44
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-(1-acetylpiperidin-4-yl)-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-(1-acetylpiperidin-4-yl)-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775127) is (4aR,7aS)-6-(1-acetylpiperidin-4-yl)-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-6-(1-acetylpiperidin-4-yl)-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-(1-acetylpiperidin-4-yl)-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is COCCN1C(=O)CO[C@H]2CN(C3CCN(C(C)=O)CC3)C[C@H]21.
What is the InChIKey of (4aR,7aS)-6-(1-acetylpiperidin-4-yl)-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is DHVABNPKVDSDCW-CABCVRRESA-N. The full InChI is InChI=1S/C16H27N3O4/c1-12(20)17-5-3-13(4-6-17)18-9-14-15(10-18)23-11-16(21)19(14)7-8-22-2/h13-15H,3-11H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (4aR,7aS)-6-(1-acetylpiperidin-4-yl)-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-(1-acetylpiperidin-4-yl)-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 325.41 g/mol, XLogP of -0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-(1-acetylpiperidin-4-yl)-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).