2-[(2S)-2-imidazol-1-ylpropoxy]acetic acid;hydrochloride

C8H13ClN2O3 — CID 18651594

IUPAC2-[(2S)-2-imidazol-1-ylpropoxy]acetic acid;hydrochloride
SMILESC[C@@H](COCC(=O)O)n1ccnc1.Cl
InChIInChI=1S/C8H12N2O3.ClH/c1-7(4-13-5-8(11)12)10-3-2-9-6-10;/h2-3,6-7H,4-5H2,1H3,(H,11,12);1H/t7-;/m0./s1
InChIKeyNSSVWZBHWSPDAH-FJXQXJEOSA-N
MW220.66 g/mol
LogP0.97
Rot. Bonds5

About 2-[(2S)-2-imidazol-1-ylpropoxy]acetic acid;hydrochloride

2-[(2S)-2-imidazol-1-ylpropoxy]acetic acid;hydrochloride (PubChem CID 18651594) has the molecular formula C8H13ClN2O3 and a molecular weight of 220.66 g/mol. Its IUPAC name is 2-[(2S)-2-imidazol-1-ylpropoxy]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[(2S)-2-imidazol-1-ylpropoxy]acetic acid;hydrochloride
PubChem CID18651594
Molecular FormulaC8H13ClN2O3
Molecular Weight220.66 g/mol
Exact Mass220.06
IUPAC Name2-[(2S)-2-imidazol-1-ylpropoxy]acetic acid;hydrochloride
SMILESC[C@@H](COCC(=O)O)n1ccnc1.Cl
InChIInChI=1S/C8H12N2O3.ClH/c1-7(4-13-5-8(11)12)10-3-2-9-6-10;/h2-3,6-7H,4-5H2,1H3,(H,11,12);1H/t7-;/m0./s1
InChIKeyNSSVWZBHWSPDAH-FJXQXJEOSA-N
XLogP0.97
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.66
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-imidazol-1-ylbutanoic acid
CID 683521
1-butan-2-ylimidazole;methyl hydrogen carbonate
CID 174740697
1-[(2S)-1-butoxypropan-2-yl]imidazole
CID 101426266
[1-amino-2-(2-imidazol-1-ylpropoxy)-1-phosphonoethyl]phosphonic acid
CID 19766336
carbonic acid;1-propan-2-ylimidazole
CID 175084414
1-butan-2-ylimidazole;3-methylsulfanylpropanoic acid
CID 174844768
2-imidazol-1-ylpropanoic acid
CID 16788764
2-imidazol-1-yl-3-methoxypropanoic acid
CID 105434384
carbonic acid;1-nonan-2-ylimidazole
CID 175092771
2-(2-imidazol-1-yl-2-oxoethoxy)acetic acid
CID 53215757
4,4,4-trifluoro-3-imidazol-1-ylbutanoic acid;hydrochloride
CID 122156813
2-ethyl-4-(1-imidazol-1-ylethoxy)-3-oxobutanoic acid
CID 70432286

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-imidazol-1-ylpropoxy]acetic acid;hydrochloride?
The IUPAC name of 2-[(2S)-2-imidazol-1-ylpropoxy]acetic acid;hydrochloride (CID 18651594) is 2-[(2S)-2-imidazol-1-ylpropoxy]acetic acid;hydrochloride.
What is the SMILES notation for 2-[(2S)-2-imidazol-1-ylpropoxy]acetic acid;hydrochloride?
The canonical SMILES for 2-[(2S)-2-imidazol-1-ylpropoxy]acetic acid;hydrochloride is C[C@@H](COCC(=O)O)n1ccnc1.Cl.
What is the InChIKey of 2-[(2S)-2-imidazol-1-ylpropoxy]acetic acid;hydrochloride?
The InChIKey is NSSVWZBHWSPDAH-FJXQXJEOSA-N. The full InChI is InChI=1S/C8H12N2O3.ClH/c1-7(4-13-5-8(11)12)10-3-2-9-6-10;/h2-3,6-7H,4-5H2,1H3,(H,11,12);1H/t7-;/m0./s1.
What are the key properties of 2-[(2S)-2-imidazol-1-ylpropoxy]acetic acid;hydrochloride?
2-[(2S)-2-imidazol-1-ylpropoxy]acetic acid;hydrochloride has a molecular weight of 220.66 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-imidazol-1-ylpropoxy]acetic acid;hydrochloride is sourced from PubChem (CID 18651594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).