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

C7H11ClN2O2 — CID 18433479

IUPACmethyl 3-(1H-imidazol-5-yl)propanoate;hydrochloride
SMILESCOC(=O)CCc1cnc[nH]1.Cl
InChIInChI=1S/C7H10N2O2.ClH/c1-11-7(10)3-2-6-4-8-5-9-6;/h4-5H,2-3H2,1H3,(H,8,9);1H
InChIKeyAITCRIQOLWJSQW-UHFFFAOYSA-N
MW190.63 g/mol
LogP0.94
Rot. Bonds3

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

methyl 3-(1H-imidazol-5-yl)propanoate;hydrochloride (PubChem CID 18433479) has the molecular formula C7H11ClN2O2 and a molecular weight of 190.63 g/mol. Its IUPAC name is methyl 3-(1H-imidazol-5-yl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(1H-imidazol-5-yl)propanoate;hydrochloride
PubChem CID18433479
Molecular FormulaC7H11ClN2O2
Molecular Weight190.63 g/mol
Exact Mass190.05
IUPAC Namemethyl 3-(1H-imidazol-5-yl)propanoate;hydrochloride
SMILESCOC(=O)CCc1cnc[nH]1.Cl
InChIInChI=1S/C7H10N2O2.ClH/c1-11-7(10)3-2-6-4-8-5-9-6;/h4-5H,2-3H2,1H3,(H,8,9);1H
InChIKeyAITCRIQOLWJSQW-UHFFFAOYSA-N
XLogP0.94
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.63
LogP ≤ 50.94
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;hydrochloride?
The IUPAC name of methyl 3-(1H-imidazol-5-yl)propanoate;hydrochloride (CID 18433479) is methyl 3-(1H-imidazol-5-yl)propanoate;hydrochloride.
What is the SMILES notation for methyl 3-(1H-imidazol-5-yl)propanoate;hydrochloride?
The canonical SMILES for methyl 3-(1H-imidazol-5-yl)propanoate;hydrochloride is COC(=O)CCc1cnc[nH]1.Cl.
What is the InChIKey of methyl 3-(1H-imidazol-5-yl)propanoate;hydrochloride?
The InChIKey is AITCRIQOLWJSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2.ClH/c1-11-7(10)3-2-6-4-8-5-9-6;/h4-5H,2-3H2,1H3,(H,8,9);1H.
What are the key properties of methyl 3-(1H-imidazol-5-yl)propanoate;hydrochloride?
methyl 3-(1H-imidazol-5-yl)propanoate;hydrochloride has a molecular weight of 190.63 g/mol, XLogP of 0.94, 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;hydrochloride is sourced from PubChem (CID 18433479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).