ethyl 4-[[8-[4-[(4-fluorophenyl)methylsulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate

C31H32FNO4S — CID 46083616

IUPACethyl 4-[[8-[4-[(4-fluorophenyl)methylsulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
SMILESCCOC(=O)c1ccc(OC2CC3CCC(C2)N3C(=O)c2ccc(CSCc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C31H32FNO4S/c1-2-36-31(35)24-9-15-28(16-10-24)37-29-17-26-13-14-27(18-29)33(26)30(34)23-7-3-21(4-8-23)19-38-20-22-5-11-25(32)12-6-22/h3-12,15-16,26-27,29H,2,13-14,17-20H2,1H3
InChIKeyISELNIKFVVSLPF-UHFFFAOYSA-N
MW533.67 g/mol
LogP6.65
Rot. Bonds9

About ethyl 4-[[8-[4-[(4-fluorophenyl)methylsulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate

ethyl 4-[[8-[4-[(4-fluorophenyl)methylsulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate (PubChem CID 46083616) has the molecular formula C31H32FNO4S and a molecular weight of 533.67 g/mol. Its IUPAC name is ethyl 4-[[8-[4-[(4-fluorophenyl)methylsulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[[8-[4-[(4-fluorophenyl)methylsulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
PubChem CID46083616
Molecular FormulaC31H32FNO4S
Molecular Weight533.67 g/mol
Exact Mass533.20
IUPAC Nameethyl 4-[[8-[4-[(4-fluorophenyl)methylsulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
SMILESCCOC(=O)c1ccc(OC2CC3CCC(C2)N3C(=O)c2ccc(CSCc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C31H32FNO4S/c1-2-36-31(35)24-9-15-28(16-10-24)37-29-17-26-13-14-27(18-29)33(26)30(34)23-7-3-21(4-8-23)19-38-20-22-5-11-25(32)12-6-22/h3-12,15-16,26-27,29H,2,13-14,17-20H2,1H3
InChIKeyISELNIKFVVSLPF-UHFFFAOYSA-N
XLogP6.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[8-[4-[(4-fluorophenyl)methylsulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate?
The IUPAC name of ethyl 4-[[8-[4-[(4-fluorophenyl)methylsulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate (CID 46083616) is ethyl 4-[[8-[4-[(4-fluorophenyl)methylsulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate.
What is the SMILES notation for ethyl 4-[[8-[4-[(4-fluorophenyl)methylsulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate?
The canonical SMILES for ethyl 4-[[8-[4-[(4-fluorophenyl)methylsulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate is CCOC(=O)c1ccc(OC2CC3CCC(C2)N3C(=O)c2ccc(CSCc3ccc(F)cc3)cc2)cc1.
What is the InChIKey of ethyl 4-[[8-[4-[(4-fluorophenyl)methylsulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate?
The InChIKey is ISELNIKFVVSLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FNO4S/c1-2-36-31(35)24-9-15-28(16-10-24)37-29-17-26-13-14-27(18-29)33(26)30(34)23-7-3-21(4-8-23)19-38-20-22-5-11-25(32)12-6-22/h3-12,15-16,26-27,29H,2,13-14,17-20H2,1H3.
What are the key properties of ethyl 4-[[8-[4-[(4-fluorophenyl)methylsulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate?
ethyl 4-[[8-[4-[(4-fluorophenyl)methylsulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate has a molecular weight of 533.67 g/mol, XLogP of 6.65, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[8-[4-[(4-fluorophenyl)methylsulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate is sourced from PubChem (CID 46083616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).