2-(4-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

C14H17NO2 — CID 105489542

IUPAC2-(4-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESCc1ccc(N2C3CCC(C3)C2C(=O)O)cc1
InChIInChI=1S/C14H17NO2/c1-9-2-5-11(6-3-9)15-12-7-4-10(8-12)13(15)14(16)17/h2-3,5-6,10,12-13H,4,7-8H2,1H3,(H,16,17)
InChIKeyKRDZBZJIHACQOL-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.44
Rot. Bonds2

About 2-(4-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

2-(4-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid (PubChem CID 105489542) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 2-(4-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
PubChem CID105489542
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name2-(4-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESCc1ccc(N2C3CCC(C3)C2C(=O)O)cc1
InChIInChI=1S/C14H17NO2/c1-9-2-5-11(6-3-9)15-12-7-4-10(8-12)13(15)14(16)17/h2-3,5-6,10,12-13H,4,7-8H2,1H3,(H,16,17)
InChIKeyKRDZBZJIHACQOL-UHFFFAOYSA-N
XLogP2.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The IUPAC name of 2-(4-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid (CID 105489542) is 2-(4-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid.
What is the SMILES notation for 2-(4-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The canonical SMILES for 2-(4-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid is Cc1ccc(N2C3CCC(C3)C2C(=O)O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The InChIKey is KRDZBZJIHACQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-9-2-5-11(6-3-9)15-12-7-4-10(8-12)13(15)14(16)17/h2-3,5-6,10,12-13H,4,7-8H2,1H3,(H,16,17).
What are the key properties of 2-(4-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
2-(4-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid has a molecular weight of 231.29 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid is sourced from PubChem (CID 105489542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).