[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylbutanoate

C17H23NO2 — CID 161187729

IUPAC[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylbutanoate
SMILESCCC(C(=O)OC1C[C@H]2CC[C@@H](C1)N2)c1ccccc1
InChIInChI=1S/C17H23NO2/c1-2-16(12-6-4-3-5-7-12)17(19)20-15-10-13-8-9-14(11-15)18-13/h3-7,13-16,18H,2,8-11H2,1H3/t13-,14+,15?,16?
InChIKeyPGTPRMPZBUNQTD-PJPHBNEVSA-N
MW273.38 g/mol
LogP3.01
Rot. Bonds4

About [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylbutanoate

[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylbutanoate (PubChem CID 161187729) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylbutanoate.

Molecular Properties

Compound Name[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylbutanoate
PubChem CID161187729
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylbutanoate
SMILESCCC(C(=O)OC1C[C@H]2CC[C@@H](C1)N2)c1ccccc1
InChIInChI=1S/C17H23NO2/c1-2-16(12-6-4-3-5-7-12)17(19)20-15-10-13-8-9-14(11-15)18-13/h3-7,13-16,18H,2,8-11H2,1H3/t13-,14+,15?,16?
InChIKeyPGTPRMPZBUNQTD-PJPHBNEVSA-N
XLogP3.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylbutanoate?
The IUPAC name of [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylbutanoate (CID 161187729) is [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylbutanoate.
What is the SMILES notation for [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylbutanoate?
The canonical SMILES for [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylbutanoate is CCC(C(=O)OC1C[C@H]2CC[C@@H](C1)N2)c1ccccc1.
What is the InChIKey of [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylbutanoate?
The InChIKey is PGTPRMPZBUNQTD-PJPHBNEVSA-N. The full InChI is InChI=1S/C17H23NO2/c1-2-16(12-6-4-3-5-7-12)17(19)20-15-10-13-8-9-14(11-15)18-13/h3-7,13-16,18H,2,8-11H2,1H3/t13-,14+,15?,16?.
What are the key properties of [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylbutanoate?
[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylbutanoate has a molecular weight of 273.38 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 [(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylbutanoate is sourced from PubChem (CID 161187729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).