3-methoxy-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid

C10H12N2O4 — CID 114899673

IUPAC3-methoxy-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid
SMILESCOC(=O)C(C)(Cc1ncccn1)C(=O)O
InChIInChI=1S/C10H12N2O4/c1-10(8(13)14,9(15)16-2)6-7-11-4-3-5-12-7/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyBDEUYIAMMSDOBV-UHFFFAOYSA-N
MW224.22 g/mol
LogP0.28
Rot. Bonds4

About 3-methoxy-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid

3-methoxy-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid (PubChem CID 114899673) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is 3-methoxy-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid
PubChem CID114899673
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name3-methoxy-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid
SMILESCOC(=O)C(C)(Cc1ncccn1)C(=O)O
InChIInChI=1S/C10H12N2O4/c1-10(8(13)14,9(15)16-2)6-7-11-4-3-5-12-7/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyBDEUYIAMMSDOBV-UHFFFAOYSA-N
XLogP0.28
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid
CID 114899957
2-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899482
2-[(4-fluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899520
2-[(4-iodophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899572
2-[(5-bromothiophen-2-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899636
2-(aminomethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 150035769
2-methoxycarbonyl-2-methyl-4-(1-methylimidazol-2-yl)butanoic acid
CID 114899630
2-(diphenylphosphorylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 164684544
2-methoxycarbonyl-2-methyl-5-phenylpent-4-ynoic acid
CID 114899644
methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate
CID 10933012
3-chloro-2,2-dimethyl-N-pyrimidin-2-ylpropanamide
CID 63679565
2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899547

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid?
The IUPAC name of 3-methoxy-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid (CID 114899673) is 3-methoxy-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid.
What is the SMILES notation for 3-methoxy-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid?
The canonical SMILES for 3-methoxy-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid is COC(=O)C(C)(Cc1ncccn1)C(=O)O.
What is the InChIKey of 3-methoxy-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid?
The InChIKey is BDEUYIAMMSDOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-10(8(13)14,9(15)16-2)6-7-11-4-3-5-12-7/h3-5H,6H2,1-2H3,(H,13,14).
What are the key properties of 3-methoxy-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid?
3-methoxy-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid has a molecular weight of 224.22 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid is sourced from PubChem (CID 114899673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).