3-(4-methoxyphenyl)-1-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one

C16H21NO3 — CID 95985961

IUPAC3-(4-methoxyphenyl)-1-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2[C@@H]3CC[C@H]2COC3)cc1
InChIInChI=1S/C16H21NO3/c1-19-15-7-2-12(3-8-15)4-9-16(18)17-13-5-6-14(17)11-20-10-13/h2-3,7-8,13-14H,4-6,9-11H2,1H3/t13-,14+
InChIKeyAFVRGRDHGHJRAN-OKILXGFUSA-N
MW275.35 g/mol
LogP2.02
Rot. Bonds4

About 3-(4-methoxyphenyl)-1-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one

3-(4-methoxyphenyl)-1-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one (PubChem CID 95985961) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
PubChem CID95985961
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-(4-methoxyphenyl)-1-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2[C@@H]3CC[C@H]2COC3)cc1
InChIInChI=1S/C16H21NO3/c1-19-15-7-2-12(3-8-15)4-9-16(18)17-13-5-6-14(17)11-20-10-13/h2-3,7-8,13-14H,4-6,9-11H2,1H3/t13-,14+
InChIKeyAFVRGRDHGHJRAN-OKILXGFUSA-N
XLogP2.02
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(4-methoxyphenyl)-1-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one
CID 80670264
1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one
CID 122255237
4-fluoro-N-[(1R,5S)-8-[3-(4-methoxyphenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 91912162
3-(4-methoxyphenyl)-1-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 121185911
1,3-bis[3-(4-methoxyphenyl)propanoyl]imidazolidin-2-one
CID 102045392
3-(4-methoxyphenyl)-1-[4-[3-(4-methoxyphenyl)propanoyl]-2,5-dimethylpiperazin-1-yl]propan-1-one
CID 4229113
3-[3-(4-methoxyphenyl)propanoyl]-1,3-oxazolidin-2-one
CID 143433402
1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119934448
1-[4-(3-aminopropanoyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 119306765
1-(3,5-dimethylmorpholin-4-yl)-2-(4-methoxyphenyl)ethanone
CID 110292319
1-(3-hydroxypyrrolidin-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 62917256
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110346884

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-1-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one (CID 95985961) is 3-(4-methoxyphenyl)-1-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-1-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one is COc1ccc(CCC(=O)N2[C@@H]3CC[C@H]2COC3)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one?
The InChIKey is AFVRGRDHGHJRAN-OKILXGFUSA-N. The full InChI is InChI=1S/C16H21NO3/c1-19-15-7-2-12(3-8-15)4-9-16(18)17-13-5-6-14(17)11-20-10-13/h2-3,7-8,13-14H,4-6,9-11H2,1H3/t13-,14+.
What are the key properties of 3-(4-methoxyphenyl)-1-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one?
3-(4-methoxyphenyl)-1-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one has a molecular weight of 275.35 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one is sourced from PubChem (CID 95985961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).