methyl 3,4-dihydroxy-4-(1-methylimidazol-2-yl)butanoate

C9H14N2O4 — CID 171894999

IUPACmethyl 3,4-dihydroxy-4-(1-methylimidazol-2-yl)butanoate
SMILESCOC(=O)CC(O)C(O)c1nccn1C
InChIInChI=1S/C9H14N2O4/c1-11-4-3-10-9(11)8(14)6(12)5-7(13)15-2/h3-4,6,8,12,14H,5H2,1-2H3
InChIKeyKMSAWAZSANTXMC-UHFFFAOYSA-N
MW214.22 g/mol
LogP-0.62
Rot. Bonds4

About methyl 3,4-dihydroxy-4-(1-methylimidazol-2-yl)butanoate

methyl 3,4-dihydroxy-4-(1-methylimidazol-2-yl)butanoate (PubChem CID 171894999) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-4-(1-methylimidazol-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-4-(1-methylimidazol-2-yl)butanoate
PubChem CID171894999
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Namemethyl 3,4-dihydroxy-4-(1-methylimidazol-2-yl)butanoate
SMILESCOC(=O)CC(O)C(O)c1nccn1C
InChIInChI=1S/C9H14N2O4/c1-11-4-3-10-9(11)8(14)6(12)5-7(13)15-2/h3-4,6,8,12,14H,5H2,1-2H3
InChIKeyKMSAWAZSANTXMC-UHFFFAOYSA-N
XLogP-0.62
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3R)-3-amino-3-(1-methylimidazol-2-yl)propanoate
CID 165494326
3-methoxy-2-methyl-1-(1-methylimidazol-2-yl)propan-1-ol
CID 116502502
methyl 3,4-dihydroxy-4-(3-hydroxy-2-pyridinyl)butanoate
CID 171895095
methyl 3,4-dihydroxy-4-(1,3-thiazol-2-yl)butanoate
CID 171894979
(2R)-1-(1-methylimidazol-2-yl)propane-1,2-diol;hydrochloride
CID 173103248
methyl 3,4-dihydroxy-4-imidazo[1,2-a]pyrimidin-3-ylbutanoate
CID 171895773
methyl 4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171895107
(2R)-2-methoxy-2-(1-methylimidazol-2-yl)acetic acid
CID 167014806
1-(1-methylimidazol-2-yl)-2-propylpentan-1-ol
CID 115799892
methyl 3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanoate
CID 171894981
methyl 3,4-dihydroxy-4-(4-pyrazol-1-ylphenyl)butanoate
CID 171896348
methyl 3,4-dihydroxy-4-(2-methoxy-3-pyridinyl)butanoate
CID 171895384

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-4-(1-methylimidazol-2-yl)butanoate?
The IUPAC name of methyl 3,4-dihydroxy-4-(1-methylimidazol-2-yl)butanoate (CID 171894999) is methyl 3,4-dihydroxy-4-(1-methylimidazol-2-yl)butanoate.
What is the SMILES notation for methyl 3,4-dihydroxy-4-(1-methylimidazol-2-yl)butanoate?
The canonical SMILES for methyl 3,4-dihydroxy-4-(1-methylimidazol-2-yl)butanoate is COC(=O)CC(O)C(O)c1nccn1C.
What is the InChIKey of methyl 3,4-dihydroxy-4-(1-methylimidazol-2-yl)butanoate?
The InChIKey is KMSAWAZSANTXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-11-4-3-10-9(11)8(14)6(12)5-7(13)15-2/h3-4,6,8,12,14H,5H2,1-2H3.
What are the key properties of methyl 3,4-dihydroxy-4-(1-methylimidazol-2-yl)butanoate?
methyl 3,4-dihydroxy-4-(1-methylimidazol-2-yl)butanoate has a molecular weight of 214.22 g/mol, XLogP of -0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroxy-4-(1-methylimidazol-2-yl)butanoate is sourced from PubChem (CID 171894999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).