methyl (2S,3S)-3-(4-fluorophenyl)-8-methyl-8-(2-sulfanylethyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate

C18H25FNO2S+ — CID 57150229

IUPACmethyl (2S,3S)-3-(4-fluorophenyl)-8-methyl-8-(2-sulfanylethyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(F)cc1)[N+]2(C)CCS
InChIInChI=1S/C18H24FNO2S/c1-20(9-10-23)14-7-8-16(20)17(18(21)22-2)15(11-14)12-3-5-13(19)6-4-12/h3-6,14-17H,7-11H2,1-2H3/p+1/t14?,15-,16?,17+,20?/m1/s1
InChIKeyXYJJJPSLWVDNMF-LQVNDMKBSA-O
MW338.47 g/mol
LogP3.01
Rot. Bonds4

About methyl (2S,3S)-3-(4-fluorophenyl)-8-methyl-8-(2-sulfanylethyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate

methyl (2S,3S)-3-(4-fluorophenyl)-8-methyl-8-(2-sulfanylethyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 57150229) has the molecular formula C18H25FNO2S+ and a molecular weight of 338.47 g/mol. Its IUPAC name is methyl (2S,3S)-3-(4-fluorophenyl)-8-methyl-8-(2-sulfanylethyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-(4-fluorophenyl)-8-methyl-8-(2-sulfanylethyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate
PubChem CID57150229
Molecular FormulaC18H25FNO2S+
Molecular Weight338.47 g/mol
Exact Mass338.16
IUPAC Namemethyl (2S,3S)-3-(4-fluorophenyl)-8-methyl-8-(2-sulfanylethyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(F)cc1)[N+]2(C)CCS
InChIInChI=1S/C18H24FNO2S/c1-20(9-10-23)14-7-8-16(20)17(18(21)22-2)15(11-14)12-3-5-13(19)6-4-12/h3-6,14-17H,7-11H2,1-2H3/p+1/t14?,15-,16?,17+,20?/m1/s1
InChIKeyXYJJJPSLWVDNMF-LQVNDMKBSA-O
XLogP3.01
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl (1S,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 67781854
methyl (1R,2R,3R,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 98094965
methyl 3-(4-fluorophenyl)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 18446780
methyl (1R,2S,3R)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 69021407
methyl (3S,5R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 90893926
methyl (2S,3R)-3-[(4-fluorophenyl)methylamino]bicyclo[2.2.2]octane-2-carboxylate
CID 66673609
methyl (2S)-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10469187
ethyl (3R)-3-(4-fluorophenyl)-1-methylpiperidine-4-carboxylate
CID 171400750
methyl (8R,9S)-9-[(4-fluorophenyl)methylamino]tetracyclo[4.3.0.02,4.03,7]nonane-8-carboxylate
CID 71040960
methyl 4-(4-fluorophenyl)-1-methylpiperidine-2-carboxylate
CID 54404104
methyl 3-(3,5-difluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 22896856
methyl 4-(4-fluorophenyl)piperidine-1-carboxylate
CID 70180289

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-(4-fluorophenyl)-8-methyl-8-(2-sulfanylethyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-(4-fluorophenyl)-8-methyl-8-(2-sulfanylethyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate (CID 57150229) is methyl (2S,3S)-3-(4-fluorophenyl)-8-methyl-8-(2-sulfanylethyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-(4-fluorophenyl)-8-methyl-8-(2-sulfanylethyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-(4-fluorophenyl)-8-methyl-8-(2-sulfanylethyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(F)cc1)[N+]2(C)CCS.
What is the InChIKey of methyl (2S,3S)-3-(4-fluorophenyl)-8-methyl-8-(2-sulfanylethyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is XYJJJPSLWVDNMF-LQVNDMKBSA-O. The full InChI is InChI=1S/C18H24FNO2S/c1-20(9-10-23)14-7-8-16(20)17(18(21)22-2)15(11-14)12-3-5-13(19)6-4-12/h3-6,14-17H,7-11H2,1-2H3/p+1/t14?,15-,16?,17+,20?/m1/s1.
What are the key properties of methyl (2S,3S)-3-(4-fluorophenyl)-8-methyl-8-(2-sulfanylethyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate?
methyl (2S,3S)-3-(4-fluorophenyl)-8-methyl-8-(2-sulfanylethyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 338.47 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-(4-fluorophenyl)-8-methyl-8-(2-sulfanylethyl)-8-azoniabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 57150229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).