2-[1-(oxan-2-ylmethyl)imidazol-4-yl]propanoic acid

C12H18N2O3 — CID 90835713

IUPAC2-[1-(oxan-2-ylmethyl)imidazol-4-yl]propanoic acid
SMILESCC(C(=O)O)c1cn(CC2CCCCO2)cn1
InChIInChI=1S/C12H18N2O3/c1-9(12(15)16)11-7-14(8-13-11)6-10-4-2-3-5-17-10/h7-10H,2-6H2,1H3,(H,15,16)
InChIKeyUWPQOTHRTLZHIT-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.64
Rot. Bonds4

About 2-[1-(oxan-2-ylmethyl)imidazol-4-yl]propanoic acid

2-[1-(oxan-2-ylmethyl)imidazol-4-yl]propanoic acid (PubChem CID 90835713) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-[1-(oxan-2-ylmethyl)imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(oxan-2-ylmethyl)imidazol-4-yl]propanoic acid
PubChem CID90835713
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-[1-(oxan-2-ylmethyl)imidazol-4-yl]propanoic acid
SMILESCC(C(=O)O)c1cn(CC2CCCCO2)cn1
InChIInChI=1S/C12H18N2O3/c1-9(12(15)16)11-7-14(8-13-11)6-10-4-2-3-5-17-10/h7-10H,2-6H2,1H3,(H,15,16)
InChIKeyUWPQOTHRTLZHIT-UHFFFAOYSA-N
XLogP1.64
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(oxan-2-ylmethyl)imidazol-4-yl]propanoic acid?
The IUPAC name of 2-[1-(oxan-2-ylmethyl)imidazol-4-yl]propanoic acid (CID 90835713) is 2-[1-(oxan-2-ylmethyl)imidazol-4-yl]propanoic acid.
What is the SMILES notation for 2-[1-(oxan-2-ylmethyl)imidazol-4-yl]propanoic acid?
The canonical SMILES for 2-[1-(oxan-2-ylmethyl)imidazol-4-yl]propanoic acid is CC(C(=O)O)c1cn(CC2CCCCO2)cn1.
What is the InChIKey of 2-[1-(oxan-2-ylmethyl)imidazol-4-yl]propanoic acid?
The InChIKey is UWPQOTHRTLZHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-9(12(15)16)11-7-14(8-13-11)6-10-4-2-3-5-17-10/h7-10H,2-6H2,1H3,(H,15,16).
What are the key properties of 2-[1-(oxan-2-ylmethyl)imidazol-4-yl]propanoic acid?
2-[1-(oxan-2-ylmethyl)imidazol-4-yl]propanoic acid has a molecular weight of 238.29 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(oxan-2-ylmethyl)imidazol-4-yl]propanoic acid is sourced from PubChem (CID 90835713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).