3-(1-cycloheptylimidazol-4-yl)propanoic acid

C13H20N2O2 — CID 82476450

IUPAC3-(1-cycloheptylimidazol-4-yl)propanoic acid
SMILESO=C(O)CCc1cn(C2CCCCCC2)cn1
InChIInChI=1S/C13H20N2O2/c16-13(17)8-7-11-9-15(10-14-11)12-5-3-1-2-4-6-12/h9-10,12H,1-8H2,(H,16,17)
InChIKeyFRLBAJLHJXIYMY-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.80
Rot. Bonds4

About 3-(1-cycloheptylimidazol-4-yl)propanoic acid

3-(1-cycloheptylimidazol-4-yl)propanoic acid (PubChem CID 82476450) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-(1-cycloheptylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-cycloheptylimidazol-4-yl)propanoic acid
PubChem CID82476450
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name3-(1-cycloheptylimidazol-4-yl)propanoic acid
SMILESO=C(O)CCc1cn(C2CCCCCC2)cn1
InChIInChI=1S/C13H20N2O2/c16-13(17)8-7-11-9-15(10-14-11)12-5-3-1-2-4-6-12/h9-10,12H,1-8H2,(H,16,17)
InChIKeyFRLBAJLHJXIYMY-UHFFFAOYSA-N
XLogP2.80
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-cycloheptylimidazol-4-yl)propanoic acid?
The IUPAC name of 3-(1-cycloheptylimidazol-4-yl)propanoic acid (CID 82476450) is 3-(1-cycloheptylimidazol-4-yl)propanoic acid.
What is the SMILES notation for 3-(1-cycloheptylimidazol-4-yl)propanoic acid?
The canonical SMILES for 3-(1-cycloheptylimidazol-4-yl)propanoic acid is O=C(O)CCc1cn(C2CCCCCC2)cn1.
What is the InChIKey of 3-(1-cycloheptylimidazol-4-yl)propanoic acid?
The InChIKey is FRLBAJLHJXIYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c16-13(17)8-7-11-9-15(10-14-11)12-5-3-1-2-4-6-12/h9-10,12H,1-8H2,(H,16,17).
What are the key properties of 3-(1-cycloheptylimidazol-4-yl)propanoic acid?
3-(1-cycloheptylimidazol-4-yl)propanoic acid has a molecular weight of 236.31 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cycloheptylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 82476450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).