(3R,4R,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-6-ol

C17H22FNO3 — CID 87680531

IUPAC(3R,4R,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-6-ol
SMILESCCC(=NOC)[C@H]1[C@H](c2ccc(F)cc2)CC2CC(O)[C@@H]1O2
InChIInChI=1S/C17H22FNO3/c1-3-14(19-21-2)16-13(10-4-6-11(18)7-5-10)8-12-9-15(20)17(16)22-12/h4-7,12-13,15-17,20H,3,8-9H2,1-2H3/t12?,13-,15?,16+,17-/m0/s1
InChIKeyRQGJQYCOSIOAAL-XMVAWCSOSA-N
MW307.37 g/mol
LogP2.86
Rot. Bonds4

About (3R,4R,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-6-ol

(3R,4R,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-6-ol (PubChem CID 87680531) has the molecular formula C17H22FNO3 and a molecular weight of 307.37 g/mol. Its IUPAC name is (3R,4R,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-6-ol.

Molecular Properties

Compound Name(3R,4R,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-6-ol
PubChem CID87680531
Molecular FormulaC17H22FNO3
Molecular Weight307.37 g/mol
Exact Mass307.16
IUPAC Name(3R,4R,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-6-ol
SMILESCCC(=NOC)[C@H]1[C@H](c2ccc(F)cc2)CC2CC(O)[C@@H]1O2
InChIInChI=1S/C17H22FNO3/c1-3-14(19-21-2)16-13(10-4-6-11(18)7-5-10)8-12-9-15(20)17(16)22-12/h4-7,12-13,15-17,20H,3,8-9H2,1-2H3/t12?,13-,15?,16+,17-/m0/s1
InChIKeyRQGJQYCOSIOAAL-XMVAWCSOSA-N
XLogP2.86
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1R,2S,3S)-3-(4-fluorophenyl)-7-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 68929156
1-[(1R,2S,3R)-3-(4-fluorophenyl)-7-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 68931182
(3S,4R,5S)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-thiabicyclo[3.2.1]octan-6-ol
CID 87683971
1-[(1R,2S,3R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine
CID 87679700
1-[(1R,2S,3S)-7-hydroxy-3-(4-iodophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 68930588
(2R,3S)-2-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-1-azabicyclo[3.2.1]octan-7-ol
CID 87683804
(3R,4S,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]octan-6-ol
CID 87682491
N-methoxy-1-[(1S,2R,3S)-3-naphthalen-2-yl-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-imine
CID 87680930
(3R,4S,5S)-3-[bis(4-fluorophenyl)methoxy]-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]octan-6-ol
CID 87681573
1-[(1S,2S,3S)-3-(3,4-dichlorophenyl)-7-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 68926635
(3R,4S,5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-azabicyclo[3.2.1]octan-6-ol
CID 87680125
(3R,4R,5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-thiabicyclo[3.2.1]octan-6-ol
CID 87683783

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-6-ol?
The IUPAC name of (3R,4R,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-6-ol (CID 87680531) is (3R,4R,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-6-ol.
What is the SMILES notation for (3R,4R,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-6-ol?
The canonical SMILES for (3R,4R,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-6-ol is CCC(=NOC)[C@H]1[C@H](c2ccc(F)cc2)CC2CC(O)[C@@H]1O2.
What is the InChIKey of (3R,4R,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-6-ol?
The InChIKey is RQGJQYCOSIOAAL-XMVAWCSOSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-3-14(19-21-2)16-13(10-4-6-11(18)7-5-10)8-12-9-15(20)17(16)22-12/h4-7,12-13,15-17,20H,3,8-9H2,1-2H3/t12?,13-,15?,16+,17-/m0/s1.
What are the key properties of (3R,4R,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-6-ol?
(3R,4R,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-6-ol has a molecular weight of 307.37 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-6-ol is sourced from PubChem (CID 87680531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).