methyl 3-(1H-imidazol-5-yl)propanoate

C7H10N2O2 — CID 565491

IUPACmethyl 3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)CCc1cnc[nH]1
InChIInChI=1S/C7H10N2O2/c1-11-7(10)3-2-6-4-8-5-9-6/h4-5H,2-3H2,1H3,(H,8,9)
InChIKeyYFEPBWKUBQUBKL-UHFFFAOYSA-N
MW154.17 g/mol
LogP0.52
Rot. Bonds3

About methyl 3-(1H-imidazol-5-yl)propanoate

methyl 3-(1H-imidazol-5-yl)propanoate (PubChem CID 565491) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is methyl 3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1H-imidazol-5-yl)propanoate
PubChem CID565491
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Namemethyl 3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)CCc1cnc[nH]1
InChIInChI=1S/C7H10N2O2/c1-11-7(10)3-2-6-4-8-5-9-6/h4-5H,2-3H2,1H3,(H,8,9)
InChIKeyYFEPBWKUBQUBKL-UHFFFAOYSA-N
XLogP0.52
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

L-Histidine
CID 6274
3-Methyl-L-Histidine
CID 64969
1H-Imidazole-5-propanoic acid
CID 70630
1-Methyl-L-histidine
CID 92105
(2S)-2-ammonio-3-(1H-imidazol-4-yl)propanoate
CID 6971009
Histidine Monohydrochloride
CID 66091
D-Histidine
CID 71083
DL-histidine
CID 773
(alphaS)-alpha-Amino-1H-imidazole-5-propanal
CID 152657
N-Acetyl-L-histidine
CID 75619
(2S)-2-[(3-azaniumylpropanoyl)amino]-3-(1H-imidazol-4-yl)propanoate
CID 6992100
N(tele)-methyl-L-histidine zwitterion
CID 7020397

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of methyl 3-(1H-imidazol-5-yl)propanoate (CID 565491) is methyl 3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for methyl 3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for methyl 3-(1H-imidazol-5-yl)propanoate is COC(=O)CCc1cnc[nH]1.
What is the InChIKey of methyl 3-(1H-imidazol-5-yl)propanoate?
The InChIKey is YFEPBWKUBQUBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2/c1-11-7(10)3-2-6-4-8-5-9-6/h4-5H,2-3H2,1H3,(H,8,9).
What are the key properties of methyl 3-(1H-imidazol-5-yl)propanoate?
methyl 3-(1H-imidazol-5-yl)propanoate has a molecular weight of 154.17 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 565491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).