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

C14H23N3O3 — CID 56775107

IUPAC(4aR,7aS)-6-(1-acetylpiperidin-4-yl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCC(=O)N1CCC(N2C[C@@H]3OCC(=O)N(C)[C@@H]3C2)CC1
InChIInChI=1S/C14H23N3O3/c1-10(18)16-5-3-11(4-6-16)17-7-12-13(8-17)20-9-14(19)15(12)2/h11-13H,3-9H2,1-2H3/t12-,13+/m1/s1
InChIKeyVOTRRKIZGCEEJJ-OLZOCXBDSA-N
MW281.36 g/mol
LogP-0.46
Rot. Bonds1

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

(4aR,7aS)-6-(1-acetylpiperidin-4-yl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775107) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is (4aR,7aS)-6-(1-acetylpiperidin-4-yl)-4-methyl-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-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775107
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name(4aR,7aS)-6-(1-acetylpiperidin-4-yl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCC(=O)N1CCC(N2C[C@@H]3OCC(=O)N(C)[C@@H]3C2)CC1
InChIInChI=1S/C14H23N3O3/c1-10(18)16-5-3-11(4-6-16)17-7-12-13(8-17)20-9-14(19)15(12)2/h11-13H,3-9H2,1-2H3/t12-,13+/m1/s1
InChIKeyVOTRRKIZGCEEJJ-OLZOCXBDSA-N
XLogP-0.46
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4aR,7aS)-4-(cyclohexylmethyl)-6-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56774999
(4aR,7aR)-4-(2-methylpropyl)-6-(morpholine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97508898
(4aR,7aS)-6-(1-methylpiperidin-4-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 56774948
(4aR,7aS)-6-(1-acetylpiperidin-4-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 56774961
(4aR,7aS)-4-(cyclopropylmethyl)-6-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775013
(4aR,7aS)-6-(1-acetylpiperidin-4-yl)-4-(cyclopropylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775015
(4aR,7aS)-6-cyclobutyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775092
(4aR,7aS)-4-methyl-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775101
(4aR,7aS)-4-(2-methoxyethyl)-6-(oxan-4-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775122
(4aR,7aS)-4-(2-methoxyethyl)-6-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775124
(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
(4aR,7aS)-6-acetyl-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775306

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-(1-acetylpiperidin-4-yl)-4-methyl-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-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775107) is (4aR,7aS)-6-(1-acetylpiperidin-4-yl)-4-methyl-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-methyl-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-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is CC(=O)N1CCC(N2C[C@@H]3OCC(=O)N(C)[C@@H]3C2)CC1.
What is the InChIKey of (4aR,7aS)-6-(1-acetylpiperidin-4-yl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is VOTRRKIZGCEEJJ-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-10(18)16-5-3-11(4-6-16)17-7-12-13(8-17)20-9-14(19)15(12)2/h11-13H,3-9H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of (4aR,7aS)-6-(1-acetylpiperidin-4-yl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-(1-acetylpiperidin-4-yl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 281.36 g/mol, XLogP of -0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-(1-acetylpiperidin-4-yl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).