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

C30H31NO4S — CID 92771153

IUPACethyl 4-[[(1R,5S)-8-[4-(phenylsulfanylmethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
SMILESCCOC(=O)c1ccc(OC2C[C@H]3CC[C@@H](C2)N3C(=O)c2ccc(CSc3ccccc3)cc2)cc1
InChIInChI=1S/C30H31NO4S/c1-2-34-30(33)23-12-16-26(17-13-23)35-27-18-24-14-15-25(19-27)31(24)29(32)22-10-8-21(9-11-22)20-36-28-6-4-3-5-7-28/h3-13,16-17,24-25,27H,2,14-15,18-20H2,1H3/t24-,25+,27?
InChIKeyJHDYZZGGLUDBPX-YHQISMHQSA-N
MW501.65 g/mol
LogP6.37
Rot. Bonds8

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

ethyl 4-[[(1R,5S)-8-[4-(phenylsulfanylmethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate (PubChem CID 92771153) has the molecular formula C30H31NO4S and a molecular weight of 501.65 g/mol. Its IUPAC name is ethyl 4-[[(1R,5S)-8-[4-(phenylsulfanylmethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(1R,5S)-8-[4-(phenylsulfanylmethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
PubChem CID92771153
Molecular FormulaC30H31NO4S
Molecular Weight501.65 g/mol
Exact Mass501.20
IUPAC Nameethyl 4-[[(1R,5S)-8-[4-(phenylsulfanylmethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
SMILESCCOC(=O)c1ccc(OC2C[C@H]3CC[C@@H](C2)N3C(=O)c2ccc(CSc3ccccc3)cc2)cc1
InChIInChI=1S/C30H31NO4S/c1-2-34-30(33)23-12-16-26(17-13-23)35-27-18-24-14-15-25(19-27)31(24)29(32)22-10-8-21(9-11-22)20-36-28-6-4-3-5-7-28/h3-13,16-17,24-25,27H,2,14-15,18-20H2,1H3/t24-,25+,27?
InChIKeyJHDYZZGGLUDBPX-YHQISMHQSA-N
XLogP6.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 4-[[8-[4-[(4-ethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 46083745
ethyl 4-[[(1R,5S)-8-[4-[(4-fluorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 92771899
ethyl 4-[[8-[4-[(2-ethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 46083742
ethyl 4-[[8-[4-[(2-propan-2-ylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 46083801
ethyl 4-[[8-[4-[(2,3-dichlorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 46083860
ethyl 4-[[8-[4-[(6-chloro-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 46087456
3-[[(1S,5S)-8-[4-[(3-methylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
CID 98352659
[4-[(3-methylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98406996
[3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone
CID 46083717
3-[[(1S,5S)-8-[4-[(4-propan-2-ylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
CID 98352491
3-[[8-[4-[(4-propan-2-ylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
CID 46083769
[(1S,5S)-3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(3-fluorophenyl)sulfanylmethyl]phenyl]methanone
CID 98402334

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1R,5S)-8-[4-(phenylsulfanylmethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate?
The IUPAC name of ethyl 4-[[(1R,5S)-8-[4-(phenylsulfanylmethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate (CID 92771153) is ethyl 4-[[(1R,5S)-8-[4-(phenylsulfanylmethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate.
What is the SMILES notation for ethyl 4-[[(1R,5S)-8-[4-(phenylsulfanylmethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate?
The canonical SMILES for ethyl 4-[[(1R,5S)-8-[4-(phenylsulfanylmethyl)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(CSc3ccccc3)cc2)cc1.
What is the InChIKey of ethyl 4-[[(1R,5S)-8-[4-(phenylsulfanylmethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate?
The InChIKey is JHDYZZGGLUDBPX-YHQISMHQSA-N. The full InChI is InChI=1S/C30H31NO4S/c1-2-34-30(33)23-12-16-26(17-13-23)35-27-18-24-14-15-25(19-27)31(24)29(32)22-10-8-21(9-11-22)20-36-28-6-4-3-5-7-28/h3-13,16-17,24-25,27H,2,14-15,18-20H2,1H3/t24-,25+,27?.
What are the key properties of ethyl 4-[[(1R,5S)-8-[4-(phenylsulfanylmethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate?
ethyl 4-[[(1R,5S)-8-[4-(phenylsulfanylmethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate has a molecular weight of 501.65 g/mol, XLogP of 6.37, 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-(phenylsulfanylmethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate is sourced from PubChem (CID 92771153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).