[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-chlorophenyl)sulfanylbutanoate

C18H24ClNO2S — CID 10473293

IUPAC[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-chlorophenyl)sulfanylbutanoate
SMILESCC[C@@H](Sc1ccc(Cl)cc1)C(=O)OC1C[C@H]2CC[C@@H](C1)N2C
InChIInChI=1S/C18H24ClNO2S/c1-3-17(23-16-8-4-12(19)5-9-16)18(21)22-15-10-13-6-7-14(11-15)20(13)2/h4-5,8-9,13-15,17H,3,6-7,10-11H2,1-2H3/t13-,14+,15?,17-/m1/s1
InChIKeyHRZJJXGXZVSRIB-KJFZJZGVSA-N
MW353.92 g/mol
LogP4.38
Rot. Bonds5

About [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-chlorophenyl)sulfanylbutanoate

[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-chlorophenyl)sulfanylbutanoate (PubChem CID 10473293) has the molecular formula C18H24ClNO2S and a molecular weight of 353.92 g/mol. Its IUPAC name is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-chlorophenyl)sulfanylbutanoate.

Molecular Properties

Compound Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-chlorophenyl)sulfanylbutanoate
PubChem CID10473293
Molecular FormulaC18H24ClNO2S
Molecular Weight353.92 g/mol
Exact Mass353.12
IUPAC Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-chlorophenyl)sulfanylbutanoate
SMILESCC[C@@H](Sc1ccc(Cl)cc1)C(=O)OC1C[C@H]2CC[C@@H](C1)N2C
InChIInChI=1S/C18H24ClNO2S/c1-3-17(23-16-8-4-12(19)5-9-16)18(21)22-15-10-13-6-7-14(11-15)20(13)2/h4-5,8-9,13-15,17H,3,6-7,10-11H2,1-2H3/t13-,14+,15?,17-/m1/s1
InChIKeyHRZJJXGXZVSRIB-KJFZJZGVSA-N
XLogP4.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.92
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-chlorophenyl)sulfanylbutanoate with MolForge

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Related Compounds

[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(4-chloro-N-methylanilino)butanoate
CID 10473109
ethyl 2-(4-chlorophenyl)sulfanylbutanoate
CID 11345949
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenyl)-2-phenylacetate
CID 3057560
[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-chlorobenzoate
CID 6936122
(E)-but-2-enedioic acid;(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate
CID 171377510
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-chlorobenzoate;hydrochloride
CID 2861856
2-(4-chlorophenyl)sulfanylbutanamide
CID 43916551
(2R)-2-(4-chlorophenyl)sulfanylbutanamide
CID 38010728
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-2-methylbutanoate
CID 131637782
2-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one
CID 132760366
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-dichlorobenzoate
CID 13293303
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-hydroxy-3-phenyl(1,3-13C2)propanoate
CID 11087578

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-chlorophenyl)sulfanylbutanoate?
The IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-chlorophenyl)sulfanylbutanoate (CID 10473293) is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-chlorophenyl)sulfanylbutanoate.
What is the SMILES notation for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-chlorophenyl)sulfanylbutanoate?
The canonical SMILES for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-chlorophenyl)sulfanylbutanoate is CC[C@@H](Sc1ccc(Cl)cc1)C(=O)OC1C[C@H]2CC[C@@H](C1)N2C.
What is the InChIKey of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-chlorophenyl)sulfanylbutanoate?
The InChIKey is HRZJJXGXZVSRIB-KJFZJZGVSA-N. The full InChI is InChI=1S/C18H24ClNO2S/c1-3-17(23-16-8-4-12(19)5-9-16)18(21)22-15-10-13-6-7-14(11-15)20(13)2/h4-5,8-9,13-15,17H,3,6-7,10-11H2,1-2H3/t13-,14+,15?,17-/m1/s1.
What are the key properties of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-chlorophenyl)sulfanylbutanoate?
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-chlorophenyl)sulfanylbutanoate has a molecular weight of 353.92 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-2-(4-chlorophenyl)sulfanylbutanoate is sourced from PubChem (CID 10473293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).