4-[(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoic acid

C15H17NO3 — CID 69152557

IUPAC4-[(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoic acid
SMILESO=C1CC2CCC(C1)N2Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H17NO3/c17-14-7-12-5-6-13(8-14)16(12)9-10-1-3-11(4-2-10)15(18)19/h1-4,12-13H,5-9H2,(H,18,19)
InChIKeyRDVFVBIAUJHRFW-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.08
Rot. Bonds3

About 4-[(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoic acid

4-[(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoic acid (PubChem CID 69152557) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 4-[(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoic acid
PubChem CID69152557
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name4-[(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoic acid
SMILESO=C1CC2CCC(C1)N2Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H17NO3/c17-14-7-12-5-6-13(8-14)16(12)9-10-1-3-11(4-2-10)15(18)19/h1-4,12-13H,5-9H2,(H,18,19)
InChIKeyRDVFVBIAUJHRFW-UHFFFAOYSA-N
XLogP2.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoic acid?
The IUPAC name of 4-[(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoic acid (CID 69152557) is 4-[(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoic acid is O=C1CC2CCC(C1)N2Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoic acid?
The InChIKey is RDVFVBIAUJHRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c17-14-7-12-5-6-13(8-14)16(12)9-10-1-3-11(4-2-10)15(18)19/h1-4,12-13H,5-9H2,(H,18,19).
What are the key properties of 4-[(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoic acid?
4-[(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoic acid has a molecular weight of 259.30 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoic acid is sourced from PubChem (CID 69152557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).