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

C18H24ClNO3 — CID 6604753

IUPAC[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-2-(4-chlorophenoxy)butanoate
SMILESCC[C@H](Oc1ccc(Cl)cc1)C(=O)OC1C[C@H]2CC[C@@H](C1)N2C
InChIInChI=1S/C18H24ClNO3/c1-3-17(22-15-8-4-12(19)5-9-15)18(21)23-16-10-13-6-7-14(11-16)20(13)2/h4-5,8-9,13-14,16-17H,3,6-7,10-11H2,1-2H3/t13-,14+,16?,17-/m0/s1
InChIKeyWTPAXDRULIZRDJ-ADNJVRNUSA-N
MW337.85 g/mol
LogP3.67
Rot. Bonds5

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

[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-2-(4-chlorophenoxy)butanoate (PubChem CID 6604753) has the molecular formula C18H24ClNO3 and a molecular weight of 337.85 g/mol. Its IUPAC name is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-2-(4-chlorophenoxy)butanoate.

Molecular Properties

Compound Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-2-(4-chlorophenoxy)butanoate
PubChem CID6604753
Molecular FormulaC18H24ClNO3
Molecular Weight337.85 g/mol
Exact Mass337.14
IUPAC Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-2-(4-chlorophenoxy)butanoate
SMILESCC[C@H](Oc1ccc(Cl)cc1)C(=O)OC1C[C@H]2CC[C@@H](C1)N2C
InChIInChI=1S/C18H24ClNO3/c1-3-17(22-15-8-4-12(19)5-9-15)18(21)23-16-10-13-6-7-14(11-16)20(13)2/h4-5,8-9,13-14,16-17H,3,6-7,10-11H2,1-2H3/t13-,14+,16?,17-/m0/s1
InChIKeyWTPAXDRULIZRDJ-ADNJVRNUSA-N
XLogP3.67
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-2-(4-chlorophenoxy)butanoate?
The IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-2-(4-chlorophenoxy)butanoate (CID 6604753) is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-2-(4-chlorophenoxy)butanoate.
What is the SMILES notation for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-2-(4-chlorophenoxy)butanoate?
The canonical SMILES for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-2-(4-chlorophenoxy)butanoate is CC[C@H](Oc1ccc(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] (2S)-2-(4-chlorophenoxy)butanoate?
The InChIKey is WTPAXDRULIZRDJ-ADNJVRNUSA-N. The full InChI is InChI=1S/C18H24ClNO3/c1-3-17(22-15-8-4-12(19)5-9-15)18(21)23-16-10-13-6-7-14(11-16)20(13)2/h4-5,8-9,13-14,16-17H,3,6-7,10-11H2,1-2H3/t13-,14+,16?,17-/m0/s1.
What are the key properties of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-2-(4-chlorophenoxy)butanoate?
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-2-(4-chlorophenoxy)butanoate has a molecular weight of 337.85 g/mol, XLogP of 3.67, 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] (2S)-2-(4-chlorophenoxy)butanoate is sourced from PubChem (CID 6604753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).