3-[5-methyl-2-(2-methyloxolan-2-yl)-1H-imidazol-4-yl]propanoic acid

C12H18N2O3 — CID 115042545

IUPAC3-[5-methyl-2-(2-methyloxolan-2-yl)-1H-imidazol-4-yl]propanoic acid
SMILESCc1[nH]c(C2(C)CCCO2)nc1CCC(=O)O
InChIInChI=1S/C12H18N2O3/c1-8-9(4-5-10(15)16)14-11(13-8)12(2)6-3-7-17-12/h3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyUTJNNIZGAOPCMM-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.76
Rot. Bonds4

About 3-[5-methyl-2-(2-methyloxolan-2-yl)-1H-imidazol-4-yl]propanoic acid

3-[5-methyl-2-(2-methyloxolan-2-yl)-1H-imidazol-4-yl]propanoic acid (PubChem CID 115042545) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-[5-methyl-2-(2-methyloxolan-2-yl)-1H-imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-methyl-2-(2-methyloxolan-2-yl)-1H-imidazol-4-yl]propanoic acid
PubChem CID115042545
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3-[5-methyl-2-(2-methyloxolan-2-yl)-1H-imidazol-4-yl]propanoic acid
SMILESCc1[nH]c(C2(C)CCCO2)nc1CCC(=O)O
InChIInChI=1S/C12H18N2O3/c1-8-9(4-5-10(15)16)14-11(13-8)12(2)6-3-7-17-12/h3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyUTJNNIZGAOPCMM-UHFFFAOYSA-N
XLogP1.76
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-2-(2-methyloxolan-2-yl)-1H-imidazol-4-yl]propanoic acid?
The IUPAC name of 3-[5-methyl-2-(2-methyloxolan-2-yl)-1H-imidazol-4-yl]propanoic acid (CID 115042545) is 3-[5-methyl-2-(2-methyloxolan-2-yl)-1H-imidazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[5-methyl-2-(2-methyloxolan-2-yl)-1H-imidazol-4-yl]propanoic acid?
The canonical SMILES for 3-[5-methyl-2-(2-methyloxolan-2-yl)-1H-imidazol-4-yl]propanoic acid is Cc1[nH]c(C2(C)CCCO2)nc1CCC(=O)O.
What is the InChIKey of 3-[5-methyl-2-(2-methyloxolan-2-yl)-1H-imidazol-4-yl]propanoic acid?
The InChIKey is UTJNNIZGAOPCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-8-9(4-5-10(15)16)14-11(13-8)12(2)6-3-7-17-12/h3-7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-[5-methyl-2-(2-methyloxolan-2-yl)-1H-imidazol-4-yl]propanoic acid?
3-[5-methyl-2-(2-methyloxolan-2-yl)-1H-imidazol-4-yl]propanoic acid has a molecular weight of 238.29 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-2-(2-methyloxolan-2-yl)-1H-imidazol-4-yl]propanoic acid is sourced from PubChem (CID 115042545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).