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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Related Compounds

8-[(4-bromophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-one
CID 55106469
8-[(4-propan-2-ylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-one
CID 62740494
8-benzyl-8-azabicyclo[3.2.1]octan-3-one;8-benzyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol
CID 159859403
4-[[(3S)-3-amino-2,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
CID 59737379
9-[(4-methylsulfonylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-one
CID 62714487
(1S,5S)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
CID 98043423
4-[(2,7-dioxoazepan-1-yl)methyl]benzoic acid
CID 43446723
4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoic acid
CID 59294165
4-[(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)methyl]benzoic acid
CID 167811363
4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
4-[[3-[(4-carboxyphenyl)methyl]-2,2-dimethyl-4,5-dioxoimidazolidin-1-yl]methyl]benzoic acid
CID 21401470
4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid
CID 103498140

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).