(4aR,7aS)-6-(1-methylpiperidin-4-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one

C12H21N3O2 — CID 56774948

IUPAC(4aR,7aS)-6-(1-methylpiperidin-4-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCN1CCC(N2C[C@@H]3OCC(=O)N[C@@H]3C2)CC1
InChIInChI=1S/C12H21N3O2/c1-14-4-2-9(3-5-14)15-6-10-11(7-15)17-8-12(16)13-10/h9-11H,2-8H2,1H3,(H,13,16)/t10-,11+/m1/s1
InChIKeyZPYNIAVTLDDEME-MNOVXSKESA-N
MW239.32 g/mol
LogP-0.72
Rot. Bonds1

About (4aR,7aS)-6-(1-methylpiperidin-4-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-6-(1-methylpiperidin-4-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56774948) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is (4aR,7aS)-6-(1-methylpiperidin-4-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-(1-methylpiperidin-4-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56774948
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name(4aR,7aS)-6-(1-methylpiperidin-4-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCN1CCC(N2C[C@@H]3OCC(=O)N[C@@H]3C2)CC1
InChIInChI=1S/C12H21N3O2/c1-14-4-2-9(3-5-14)15-6-10-11(7-15)17-8-12(16)13-10/h9-11H,2-8H2,1H3,(H,13,16)/t10-,11+/m1/s1
InChIKeyZPYNIAVTLDDEME-MNOVXSKESA-N
XLogP-0.72
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-(1-methylpiperidin-4-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-(1-methylpiperidin-4-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one (CID 56774948) is (4aR,7aS)-6-(1-methylpiperidin-4-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-6-(1-methylpiperidin-4-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-(1-methylpiperidin-4-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one is CN1CCC(N2C[C@@H]3OCC(=O)N[C@@H]3C2)CC1.
What is the InChIKey of (4aR,7aS)-6-(1-methylpiperidin-4-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is ZPYNIAVTLDDEME-MNOVXSKESA-N. The full InChI is InChI=1S/C12H21N3O2/c1-14-4-2-9(3-5-14)15-6-10-11(7-15)17-8-12(16)13-10/h9-11H,2-8H2,1H3,(H,13,16)/t10-,11+/m1/s1.
What are the key properties of (4aR,7aS)-6-(1-methylpiperidin-4-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-(1-methylpiperidin-4-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 239.32 g/mol, XLogP of -0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-(1-methylpiperidin-4-yl)-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56774948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).