(3R,4S,5S)-3-[bis(4-fluorophenyl)methoxy]-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]octan-6-ol

C25H29F2NO3 — CID 87681573

IUPAC(3R,4S,5S)-3-[bis(4-fluorophenyl)methoxy]-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]octan-6-ol
SMILESCCC(=NOC)[C@@H]1[C@@H]2CC(CC2O)C[C@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H29F2NO3/c1-3-21(28-30-2)24-20-12-15(13-22(20)29)14-23(24)31-25(16-4-8-18(26)9-5-16)17-6-10-19(27)11-7-17/h4-11,15,20,22-25,29H,3,12-14H2,1-2H3/t15?,20-,22?,23-,24+/m1/s1
InChIKeyBQFFTXSLSPOBPM-YASVUKGHSA-N
MW429.51 g/mol
LogP5.26
Rot. Bonds7

About (3R,4S,5S)-3-[bis(4-fluorophenyl)methoxy]-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]octan-6-ol

(3R,4S,5S)-3-[bis(4-fluorophenyl)methoxy]-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]octan-6-ol (PubChem CID 87681573) has the molecular formula C25H29F2NO3 and a molecular weight of 429.51 g/mol. Its IUPAC name is (3R,4S,5S)-3-[bis(4-fluorophenyl)methoxy]-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]octan-6-ol.

Molecular Properties

Compound Name(3R,4S,5S)-3-[bis(4-fluorophenyl)methoxy]-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]octan-6-ol
PubChem CID87681573
Molecular FormulaC25H29F2NO3
Molecular Weight429.51 g/mol
Exact Mass429.21
IUPAC Name(3R,4S,5S)-3-[bis(4-fluorophenyl)methoxy]-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]octan-6-ol
SMILESCCC(=NOC)[C@@H]1[C@@H]2CC(CC2O)C[C@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H29F2NO3/c1-3-21(28-30-2)24-20-12-15(13-22(20)29)14-23(24)31-25(16-4-8-18(26)9-5-16)17-6-10-19(27)11-7-17/h4-11,15,20,22-25,29H,3,12-14H2,1-2H3/t15?,20-,22?,23-,24+/m1/s1
InChIKeyBQFFTXSLSPOBPM-YASVUKGHSA-N
XLogP5.26
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.51
LogP ≤ 55.26
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

(3R,4S,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]octan-6-ol
CID 87682491
(3S,4R,5S)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-thiabicyclo[3.2.1]octan-6-ol
CID 87683971
1-[(1R,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-7-hydroxy-8-thiabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 68934165
(3R,4R,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octan-6-ol
CID 87680531
1-[(1R,2S,3R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine
CID 87679700
(2R,3S)-2-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)-1-azabicyclo[3.2.1]octan-7-ol
CID 87683804
1-[(1S,2R,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 68931630
(5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)bicyclo[3.2.1]oct-3-en-6-ol
CID 87683549
(5S)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-fluorophenyl)bicyclo[3.2.1]oct-3-en-6-ol
CID 87680007
methyl (1S,2R,3S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 22860160
methyl 3-[bis(4-fluorophenyl)methoxy]-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 18756295
1-[(1S,3R)-3-[bis(4-fluorophenyl)methoxy]-2-bicyclo[3.2.1]octanylidene]-N-methoxypropan-1-amine
CID 90724698

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-3-[bis(4-fluorophenyl)methoxy]-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]octan-6-ol?
The IUPAC name of (3R,4S,5S)-3-[bis(4-fluorophenyl)methoxy]-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]octan-6-ol (CID 87681573) is (3R,4S,5S)-3-[bis(4-fluorophenyl)methoxy]-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]octan-6-ol.
What is the SMILES notation for (3R,4S,5S)-3-[bis(4-fluorophenyl)methoxy]-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]octan-6-ol?
The canonical SMILES for (3R,4S,5S)-3-[bis(4-fluorophenyl)methoxy]-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]octan-6-ol is CCC(=NOC)[C@@H]1[C@@H]2CC(CC2O)C[C@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of (3R,4S,5S)-3-[bis(4-fluorophenyl)methoxy]-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]octan-6-ol?
The InChIKey is BQFFTXSLSPOBPM-YASVUKGHSA-N. The full InChI is InChI=1S/C25H29F2NO3/c1-3-21(28-30-2)24-20-12-15(13-22(20)29)14-23(24)31-25(16-4-8-18(26)9-5-16)17-6-10-19(27)11-7-17/h4-11,15,20,22-25,29H,3,12-14H2,1-2H3/t15?,20-,22?,23-,24+/m1/s1.
What are the key properties of (3R,4S,5S)-3-[bis(4-fluorophenyl)methoxy]-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]octan-6-ol?
(3R,4S,5S)-3-[bis(4-fluorophenyl)methoxy]-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]octan-6-ol has a molecular weight of 429.51 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-3-[bis(4-fluorophenyl)methoxy]-4-(C-ethyl-N-methoxycarbonimidoyl)bicyclo[3.2.1]octan-6-ol is sourced from PubChem (CID 87681573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).