(2R,3R)-2-(1-methylimidazol-2-yl)oxane-3-carboxylic acid;hydrochloride

C10H15ClN2O3 — CID 155858673

IUPAC(2R,3R)-2-(1-methylimidazol-2-yl)oxane-3-carboxylic acid;hydrochloride
SMILESCl.Cn1ccnc1[C@@H]1OCCC[C@H]1C(=O)O
InChIInChI=1S/C10H14N2O3.ClH/c1-12-5-4-11-9(12)8-7(10(13)14)3-2-6-15-8;/h4-5,7-8H,2-3,6H2,1H3,(H,13,14);1H/t7-,8-;/m1./s1
InChIKeyPIKDSZBDBQBFDJ-SCLLHFNJSA-N
MW246.69 g/mol
LogP1.39
Rot. Bonds2

About (2R,3R)-2-(1-methylimidazol-2-yl)oxane-3-carboxylic acid;hydrochloride

(2R,3R)-2-(1-methylimidazol-2-yl)oxane-3-carboxylic acid;hydrochloride (PubChem CID 155858673) has the molecular formula C10H15ClN2O3 and a molecular weight of 246.69 g/mol. Its IUPAC name is (2R,3R)-2-(1-methylimidazol-2-yl)oxane-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2R,3R)-2-(1-methylimidazol-2-yl)oxane-3-carboxylic acid;hydrochloride
PubChem CID155858673
Molecular FormulaC10H15ClN2O3
Molecular Weight246.69 g/mol
Exact Mass246.08
IUPAC Name(2R,3R)-2-(1-methylimidazol-2-yl)oxane-3-carboxylic acid;hydrochloride
SMILESCl.Cn1ccnc1[C@@H]1OCCC[C@H]1C(=O)O
InChIInChI=1S/C10H14N2O3.ClH/c1-12-5-4-11-9(12)8-7(10(13)14)3-2-6-15-8;/h4-5,7-8H,2-3,6H2,1H3,(H,13,14);1H/t7-,8-;/m1./s1
InChIKeyPIKDSZBDBQBFDJ-SCLLHFNJSA-N
XLogP1.39
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.69
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

rac-(2R,3R)-2-(1-methyl-1H-imidazol-2-yl)oxane-3-carbaldehyde
CID 122164157
rac-(2R,3R)-2-(1-methyl-1H-imidazol-2-yl)oxane-3-carboxylic acid
CID 122155804
Ethyl 3-hydroxy-5-(1-methylimidazol-2-yl)pentanoate
CID 57196344
(1-Methylimidazol-2-yl)-(oxan-3-yl)methanol
CID 63974943
Oxan-3-yl-(1-propylimidazol-2-yl)methanol
CID 63976886
(1-Ethylimidazol-2-yl)-(oxan-3-yl)methanol
CID 63976887
1-(1-Methylimidazol-2-yl)-2-(oxan-4-yl)ethanol
CID 81681439
3-[2-(1-Methylimidazol-2-yl)ethyl]oxane-3-carboxylic acid
CID 105793562
3-[2-(1-Methylimidazol-2-yl)ethyl]-4-oxooxane-3-carboxylic acid
CID 106470005
Methyl 2-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]hexanoate
CID 109883182
Ethyl 4-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]butanoate
CID 109883288
5-Methoxy-3-(1-methylimidazol-2-yl)pentanoic acid
CID 112486888

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(1-methylimidazol-2-yl)oxane-3-carboxylic acid;hydrochloride?
The IUPAC name of (2R,3R)-2-(1-methylimidazol-2-yl)oxane-3-carboxylic acid;hydrochloride (CID 155858673) is (2R,3R)-2-(1-methylimidazol-2-yl)oxane-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (2R,3R)-2-(1-methylimidazol-2-yl)oxane-3-carboxylic acid;hydrochloride?
The canonical SMILES for (2R,3R)-2-(1-methylimidazol-2-yl)oxane-3-carboxylic acid;hydrochloride is Cl.Cn1ccnc1[C@@H]1OCCC[C@H]1C(=O)O.
What is the InChIKey of (2R,3R)-2-(1-methylimidazol-2-yl)oxane-3-carboxylic acid;hydrochloride?
The InChIKey is PIKDSZBDBQBFDJ-SCLLHFNJSA-N. The full InChI is InChI=1S/C10H14N2O3.ClH/c1-12-5-4-11-9(12)8-7(10(13)14)3-2-6-15-8;/h4-5,7-8H,2-3,6H2,1H3,(H,13,14);1H/t7-,8-;/m1./s1.
What are the key properties of (2R,3R)-2-(1-methylimidazol-2-yl)oxane-3-carboxylic acid;hydrochloride?
(2R,3R)-2-(1-methylimidazol-2-yl)oxane-3-carboxylic acid;hydrochloride has a molecular weight of 246.69 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(1-methylimidazol-2-yl)oxane-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 155858673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).