3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,5-dimethylphenyl)methanone

C16H21NO2 — CID 79078218

IUPAC3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,5-dimethylphenyl)methanone
SMILESCc1ccc(C)c(C(=O)C2CN3CCCC3CO2)c1
InChIInChI=1S/C16H21NO2/c1-11-5-6-12(2)14(8-11)16(18)15-9-17-7-3-4-13(17)10-19-15/h5-6,8,13,15H,3-4,7,9-10H2,1-2H3
InChIKeyHNYUPZJHJSMEKC-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.35
Rot. Bonds2

About 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,5-dimethylphenyl)methanone

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,5-dimethylphenyl)methanone (PubChem CID 79078218) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,5-dimethylphenyl)methanone
PubChem CID79078218
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,5-dimethylphenyl)methanone
SMILESCc1ccc(C)c(C(=O)C2CN3CCCC3CO2)c1
InChIInChI=1S/C16H21NO2/c1-11-5-6-12(2)14(8-11)16(18)15-9-17-7-3-4-13(17)10-19-15/h5-6,8,13,15H,3-4,7,9-10H2,1-2H3
InChIKeyHNYUPZJHJSMEKC-UHFFFAOYSA-N
XLogP2.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,6-difluoro-3-methylphenyl)methanone
CID 82822027
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(3-fluoro-5-methylphenyl)methanone
CID 79704810
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-bromothiophen-3-yl)methanone
CID 79595074
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(3,4-dihydro-2H-pyran-6-yl)methanone
CID 102646953
(2,5-dimethylphenyl)-(4-methylmorpholin-2-yl)methanone
CID 79077705
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-propylpyrazol-3-yl)methanone
CID 79087928
methyl (3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboxylate
CID 98041438
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-methylbenzamide
CID 94822337
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carbohydrazide
CID 86812194
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanone
CID 114641341
[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2,5-dimethylphenyl)ethyl]hydrazine
CID 105245013
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)hexan-1-one
CID 79087739

Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,5-dimethylphenyl)methanone?
The IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,5-dimethylphenyl)methanone (CID 79078218) is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,5-dimethylphenyl)methanone.
What is the SMILES notation for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,5-dimethylphenyl)methanone?
The canonical SMILES for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,5-dimethylphenyl)methanone is Cc1ccc(C)c(C(=O)C2CN3CCCC3CO2)c1.
What is the InChIKey of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,5-dimethylphenyl)methanone?
The InChIKey is HNYUPZJHJSMEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-11-5-6-12(2)14(8-11)16(18)15-9-17-7-3-4-13(17)10-19-15/h5-6,8,13,15H,3-4,7,9-10H2,1-2H3.
What are the key properties of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,5-dimethylphenyl)methanone?
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,5-dimethylphenyl)methanone has a molecular weight of 259.35 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,5-dimethylphenyl)methanone is sourced from PubChem (CID 79078218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).