ethyl 4-[[8-[4-[(2-propan-2-ylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate

C33H37NO4S — CID 46083801

IUPACethyl 4-[[8-[4-[(2-propan-2-ylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
SMILESCCOC(=O)c1ccc(OC2CC3CCC(C2)N3C(=O)c2ccc(CSc3ccccc3C(C)C)cc2)cc1
InChIInChI=1S/C33H37NO4S/c1-4-37-33(36)25-13-17-28(18-14-25)38-29-19-26-15-16-27(20-29)34(26)32(35)24-11-9-23(10-12-24)21-39-31-8-6-5-7-30(31)22(2)3/h5-14,17-18,22,26-27,29H,4,15-16,19-21H2,1-3H3
InChIKeyWTNRKWWHJYZSBY-UHFFFAOYSA-N
MW543.73 g/mol
LogP7.49
Rot. Bonds9

About ethyl 4-[[8-[4-[(2-propan-2-ylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate

ethyl 4-[[8-[4-[(2-propan-2-ylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate (PubChem CID 46083801) has the molecular formula C33H37NO4S and a molecular weight of 543.73 g/mol. Its IUPAC name is ethyl 4-[[8-[4-[(2-propan-2-ylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[[8-[4-[(2-propan-2-ylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
PubChem CID46083801
Molecular FormulaC33H37NO4S
Molecular Weight543.73 g/mol
Exact Mass543.24
IUPAC Nameethyl 4-[[8-[4-[(2-propan-2-ylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
SMILESCCOC(=O)c1ccc(OC2CC3CCC(C2)N3C(=O)c2ccc(CSc3ccccc3C(C)C)cc2)cc1
InChIInChI=1S/C33H37NO4S/c1-4-37-33(36)25-13-17-28(18-14-25)38-29-19-26-15-16-27(20-29)34(26)32(35)24-11-9-23(10-12-24)21-39-31-8-6-5-7-30(31)22(2)3/h5-14,17-18,22,26-27,29H,4,15-16,19-21H2,1-3H3
InChIKeyWTNRKWWHJYZSBY-UHFFFAOYSA-N
XLogP7.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.73
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[8-[4-[(2-ethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 46083742
ethyl 4-[[(1R,5S)-8-[4-(phenylsulfanylmethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 92771153
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-[(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
[4-[(2-methylphenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 46083725
[4-[(3,4-dimethylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98406955
[4-[(3-methylphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98406996
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-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,3,5,6-tetrafluorophenyl)sulfanylmethyl]phenyl]methanone
CID 46083851
[4-[(2-methoxyphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98406705
[(1R,5S)-3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2-methylphenyl)sulfanylmethyl]phenyl]methanone
CID 92771071

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[8-[4-[(2-propan-2-ylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate?
The IUPAC name of ethyl 4-[[8-[4-[(2-propan-2-ylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate (CID 46083801) is ethyl 4-[[8-[4-[(2-propan-2-ylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate.
What is the SMILES notation for ethyl 4-[[8-[4-[(2-propan-2-ylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate?
The canonical SMILES for ethyl 4-[[8-[4-[(2-propan-2-ylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate is CCOC(=O)c1ccc(OC2CC3CCC(C2)N3C(=O)c2ccc(CSc3ccccc3C(C)C)cc2)cc1.
What is the InChIKey of ethyl 4-[[8-[4-[(2-propan-2-ylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate?
The InChIKey is WTNRKWWHJYZSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO4S/c1-4-37-33(36)25-13-17-28(18-14-25)38-29-19-26-15-16-27(20-29)34(26)32(35)24-11-9-23(10-12-24)21-39-31-8-6-5-7-30(31)22(2)3/h5-14,17-18,22,26-27,29H,4,15-16,19-21H2,1-3H3.
What are the key properties of ethyl 4-[[8-[4-[(2-propan-2-ylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate?
ethyl 4-[[8-[4-[(2-propan-2-ylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate has a molecular weight of 543.73 g/mol, XLogP of 7.49, 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-[(2-propan-2-ylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate is sourced from PubChem (CID 46083801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).