1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-(4-methoxyphenyl)propan-1-one

C17H23NO3 — CID 79094029

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)C2CN3CCCC3CO2)cc1
InChIInChI=1S/C17H23NO3/c1-20-15-7-4-13(5-8-15)6-9-16(19)17-11-18-10-2-3-14(18)12-21-17/h4-5,7-8,14,17H,2-3,6,9-12H2,1H3
InChIKeySHDGXIKTBKYOKJ-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.06
Rot. Bonds5

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-(4-methoxyphenyl)propan-1-one

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-(4-methoxyphenyl)propan-1-one (PubChem CID 79094029) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-(4-methoxyphenyl)propan-1-one
PubChem CID79094029
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)C2CN3CCCC3CO2)cc1
InChIInChI=1S/C17H23NO3/c1-20-15-7-4-13(5-8-15)6-9-16(19)17-11-18-10-2-3-14(18)12-21-17/h4-5,7-8,14,17H,2-3,6,9-12H2,1H3
InChIKeySHDGXIKTBKYOKJ-UHFFFAOYSA-N
XLogP2.06
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-thiophen-2-ylpropan-1-one
CID 79087743
N-[(3S)-1-cycloheptylpiperidin-3-yl]-3-(4-methoxyphenyl)propanamide
CID 42342863
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone
CID 104793495
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(4-methoxyphenyl)methyl]methanamine
CID 78943292
methyl (3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboxylate
CID 98041438
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5,5,5-trifluoropentan-1-one
CID 113326855
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(3-bromophenyl)ethanone
CID 79086679
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(5-chlorothiophen-2-yl)ethanone
CID 79088013
3-(4-methoxyphenyl)-1-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 95985961
3-(4-methoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 62535020
1-cyclopentyl-4-(4-methoxyphenyl)butan-1-one
CID 113390085
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,5-dimethylphenyl)methanone
CID 79078218

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-(4-methoxyphenyl)propan-1-one (CID 79094029) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)C2CN3CCCC3CO2)cc1.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is SHDGXIKTBKYOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-20-15-7-4-13(5-8-15)6-9-16(19)17-11-18-10-2-3-14(18)12-21-17/h4-5,7-8,14,17H,2-3,6,9-12H2,1H3.
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-(4-methoxyphenyl)propan-1-one?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 289.38 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 79094029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).