1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(3,4-dimethoxyphenyl)ethanone

C16H22N2O4 — CID 120810489

IUPAC1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCO[C@H]3CNC[C@H]32)cc1OC
InChIInChI=1S/C16H22N2O4/c1-20-13-4-3-11(7-14(13)21-2)8-16(19)18-5-6-22-15-10-17-9-12(15)18/h3-4,7,12,15,17H,5-6,8-10H2,1-2H3/t12-,15+/m1/s1
InChIKeyJFJIMGZKRPXLJR-DOMZBBRYSA-N
MW306.36 g/mol
LogP0.45
Rot. Bonds4

About 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(3,4-dimethoxyphenyl)ethanone

1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(3,4-dimethoxyphenyl)ethanone (PubChem CID 120810489) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(3,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(3,4-dimethoxyphenyl)ethanone
PubChem CID120810489
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCO[C@H]3CNC[C@H]32)cc1OC
InChIInChI=1S/C16H22N2O4/c1-20-13-4-3-11(7-14(13)21-2)8-16(19)18-5-6-22-15-10-17-9-12(15)18/h3-4,7,12,15,17H,5-6,8-10H2,1-2H3/t12-,15+/m1/s1
InChIKeyJFJIMGZKRPXLJR-DOMZBBRYSA-N
XLogP0.45
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(3,4-dimethoxyphenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The IUPAC name of 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(3,4-dimethoxyphenyl)ethanone (CID 120810489) is 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(3,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(3,4-dimethoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCO[C@H]3CNC[C@H]32)cc1OC.
What is the InChIKey of 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The InChIKey is JFJIMGZKRPXLJR-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-20-13-4-3-11(7-14(13)21-2)8-16(19)18-5-6-22-15-10-17-9-12(15)18/h3-4,7,12,15,17H,5-6,8-10H2,1-2H3/t12-,15+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(3,4-dimethoxyphenyl)ethanone?
1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(3,4-dimethoxyphenyl)ethanone has a molecular weight of 306.36 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(3,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 120810489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).