2-[8-[(2,4-dimethylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C18H25NO2 — CID 79610176

IUPAC2-[8-[(2,4-dimethylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESCc1ccc(CN2C3CCC2CC(CC(=O)O)C3)c(C)c1
InChIInChI=1S/C18H25NO2/c1-12-3-4-15(13(2)7-12)11-19-16-5-6-17(19)9-14(8-16)10-18(20)21/h3-4,7,14,16-17H,5-6,8-11H2,1-2H3,(H,20,21)
InChIKeyMMDYRCGDBBMOEX-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.52
Rot. Bonds4

About 2-[8-[(2,4-dimethylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[8-[(2,4-dimethylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 79610176) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 2-[8-[(2,4-dimethylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[(2,4-dimethylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID79610176
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name2-[8-[(2,4-dimethylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESCc1ccc(CN2C3CCC2CC(CC(=O)O)C3)c(C)c1
InChIInChI=1S/C18H25NO2/c1-12-3-4-15(13(2)7-12)11-19-16-5-6-17(19)9-14(8-16)10-18(20)21/h3-4,7,14,16-17H,5-6,8-11H2,1-2H3,(H,20,21)
InChIKeyMMDYRCGDBBMOEX-UHFFFAOYSA-N
XLogP3.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(2,4-dimethylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[8-[(2,4-dimethylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 79610176) is 2-[8-[(2,4-dimethylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-[(2,4-dimethylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[8-[(2,4-dimethylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is Cc1ccc(CN2C3CCC2CC(CC(=O)O)C3)c(C)c1.
What is the InChIKey of 2-[8-[(2,4-dimethylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is MMDYRCGDBBMOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-12-3-4-15(13(2)7-12)11-19-16-5-6-17(19)9-14(8-16)10-18(20)21/h3-4,7,14,16-17H,5-6,8-11H2,1-2H3,(H,20,21).
What are the key properties of 2-[8-[(2,4-dimethylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[8-[(2,4-dimethylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 287.40 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(2,4-dimethylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 79610176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).