ethyl 4-[[(1R,5S)-8-[4-[(4-fluorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate

C30H30FNO4S — CID 92771899

IUPACethyl 4-[[(1R,5S)-8-[4-[(4-fluorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
SMILESCCOC(=O)c1ccc(OC2C[C@H]3CC[C@@H](C2)N3C(=O)c2ccc(CSc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C30H30FNO4S/c1-2-35-30(34)22-7-13-26(14-8-22)36-27-17-24-11-12-25(18-27)32(24)29(33)21-5-3-20(4-6-21)19-37-28-15-9-23(31)10-16-28/h3-10,13-16,24-25,27H,2,11-12,17-19H2,1H3/t24-,25+,27?
InChIKeyAZZSUPMAMWYXRI-YHQISMHQSA-N
MW519.64 g/mol
LogP6.51
Rot. Bonds8

About ethyl 4-[[(1R,5S)-8-[4-[(4-fluorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate

ethyl 4-[[(1R,5S)-8-[4-[(4-fluorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate (PubChem CID 92771899) has the molecular formula C30H30FNO4S and a molecular weight of 519.64 g/mol. Its IUPAC name is ethyl 4-[[(1R,5S)-8-[4-[(4-fluorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(1R,5S)-8-[4-[(4-fluorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
PubChem CID92771899
Molecular FormulaC30H30FNO4S
Molecular Weight519.64 g/mol
Exact Mass519.19
IUPAC Nameethyl 4-[[(1R,5S)-8-[4-[(4-fluorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
SMILESCCOC(=O)c1ccc(OC2C[C@H]3CC[C@@H](C2)N3C(=O)c2ccc(CSc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C30H30FNO4S/c1-2-35-30(34)22-7-13-26(14-8-22)36-27-17-24-11-12-25(18-27)32(24)29(33)21-5-3-20(4-6-21)19-37-28-15-9-23(31)10-16-28/h3-10,13-16,24-25,27H,2,11-12,17-19H2,1H3/t24-,25+,27?
InChIKeyAZZSUPMAMWYXRI-YHQISMHQSA-N
XLogP6.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[(1R,5S)-8-[4-[(4-fluorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate 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

[4-[(4-Fluorophenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 46083558
[4-[(3-Fluorophenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 46083559
Ethyl 4-{[8-(4-{[(4-fluorophenyl)sulfanyl]methyl}benzoyl)-8-azabicyclo[3.2.1]octan-3-YL]oxy}benzoate
CID 46083566
Ethyl 4-{[8-(4-{[(2-fluorophenyl)sulfanyl]methyl}benzoyl)-8-azabicyclo[3.2.1]octan-3-YL]oxy}benzoate
CID 46083568
[4-[(4-Fluorophenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 46083575
[4-[(2-Fluorophenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 46083576
3-(2,4-Difluorophenoxy)-8-[4-({[(thiophen-2-YL)methyl]sulfanyl}methyl)benzoyl]-8-azabicyclo[3.2.1]octane
CID 46083584
Ethyl 4-[[8-[4-[(4-fluorophenyl)methylsulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 46083616
[4-[(2,5-Dimethoxyphenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 46083629
[3-(2,4-Difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3-methoxyphenyl)sulfanylmethyl]phenyl]methanone
CID 46083632
[3-(2,4-Difluorophenoxy)-8-azabicyclo[3.2.1]oct-8-yl](4-{[(2,4-difluorophenyl)sulfanyl]methyl}phenyl)methanone
CID 46083634
[4-[(3,5-Dimethylphenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 46083751

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1R,5S)-8-[4-[(4-fluorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate?
The IUPAC name of ethyl 4-[[(1R,5S)-8-[4-[(4-fluorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate (CID 92771899) is ethyl 4-[[(1R,5S)-8-[4-[(4-fluorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate.
What is the SMILES notation for ethyl 4-[[(1R,5S)-8-[4-[(4-fluorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate?
The canonical SMILES for ethyl 4-[[(1R,5S)-8-[4-[(4-fluorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate is CCOC(=O)c1ccc(OC2C[C@H]3CC[C@@H](C2)N3C(=O)c2ccc(CSc3ccc(F)cc3)cc2)cc1.
What is the InChIKey of ethyl 4-[[(1R,5S)-8-[4-[(4-fluorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate?
The InChIKey is AZZSUPMAMWYXRI-YHQISMHQSA-N. The full InChI is InChI=1S/C30H30FNO4S/c1-2-35-30(34)22-7-13-26(14-8-22)36-27-17-24-11-12-25(18-27)32(24)29(33)21-5-3-20(4-6-21)19-37-28-15-9-23(31)10-16-28/h3-10,13-16,24-25,27H,2,11-12,17-19H2,1H3/t24-,25+,27?.
What are the key properties of ethyl 4-[[(1R,5S)-8-[4-[(4-fluorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate?
ethyl 4-[[(1R,5S)-8-[4-[(4-fluorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate has a molecular weight of 519.64 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1R,5S)-8-[4-[(4-fluorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate is sourced from PubChem (CID 92771899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).