3-ethoxy-2-methyl-2-[(2-methyltetrazol-5-yl)methyl]-3-oxopropanoic acid

C9H14N4O4 — CID 107061624

IUPAC3-ethoxy-2-methyl-2-[(2-methyltetrazol-5-yl)methyl]-3-oxopropanoic acid
SMILESCCOC(=O)C(C)(Cc1nnn(C)n1)C(=O)O
InChIInChI=1S/C9H14N4O4/c1-4-17-8(16)9(2,7(14)15)5-6-10-12-13(3)11-6/h4-5H2,1-3H3,(H,14,15)
InChIKeyWTCXSWLLKXUTNF-UHFFFAOYSA-N
MW242.23 g/mol
LogP-0.59
Rot. Bonds5

About 3-ethoxy-2-methyl-2-[(2-methyltetrazol-5-yl)methyl]-3-oxopropanoic acid

3-ethoxy-2-methyl-2-[(2-methyltetrazol-5-yl)methyl]-3-oxopropanoic acid (PubChem CID 107061624) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 3-ethoxy-2-methyl-2-[(2-methyltetrazol-5-yl)methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-ethoxy-2-methyl-2-[(2-methyltetrazol-5-yl)methyl]-3-oxopropanoic acid
PubChem CID107061624
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name3-ethoxy-2-methyl-2-[(2-methyltetrazol-5-yl)methyl]-3-oxopropanoic acid
SMILESCCOC(=O)C(C)(Cc1nnn(C)n1)C(=O)O
InChIInChI=1S/C9H14N4O4/c1-4-17-8(16)9(2,7(14)15)5-6-10-12-13(3)11-6/h4-5H2,1-3H3,(H,14,15)
InChIKeyWTCXSWLLKXUTNF-UHFFFAOYSA-N
XLogP-0.59
TPSA107.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-(2-methyltetrazol-5-yl)propanoic acid
CID 107045107
2-(aminomethyl)-3-methyl-2-[(2-methyltetrazol-5-yl)methyl]butanoic acid
CID 107067051
3-ethoxy-2-methyl-2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-oxopropanoic acid
CID 103973905
ethyl 2-[(2-methyltetrazol-5-yl)methylamino]acetate
CID 107042177
4,4-dimethyl-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107047057
3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 103973782
3-ethoxycarbonyl-3-methyl-2-oxopentanoic acid
CID 19882273
2-[(2-methyltetrazol-5-yl)methylsulfanyl]acetic acid
CID 107040999
1-amino-2-[(2-methyltetrazol-5-yl)methyl]butan-2-ol
CID 107046307
N-tert-butyl-2-(2-methyltetrazol-5-yl)acetamide
CID 59768448
2-[(3,4-dimethoxyphenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973824
(2R)-2-amino-3-[(2-methyltetrazol-5-yl)methylsulfanyl]propanoic acid
CID 107043232

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-methyl-2-[(2-methyltetrazol-5-yl)methyl]-3-oxopropanoic acid?
The IUPAC name of 3-ethoxy-2-methyl-2-[(2-methyltetrazol-5-yl)methyl]-3-oxopropanoic acid (CID 107061624) is 3-ethoxy-2-methyl-2-[(2-methyltetrazol-5-yl)methyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-ethoxy-2-methyl-2-[(2-methyltetrazol-5-yl)methyl]-3-oxopropanoic acid?
The canonical SMILES for 3-ethoxy-2-methyl-2-[(2-methyltetrazol-5-yl)methyl]-3-oxopropanoic acid is CCOC(=O)C(C)(Cc1nnn(C)n1)C(=O)O.
What is the InChIKey of 3-ethoxy-2-methyl-2-[(2-methyltetrazol-5-yl)methyl]-3-oxopropanoic acid?
The InChIKey is WTCXSWLLKXUTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-4-17-8(16)9(2,7(14)15)5-6-10-12-13(3)11-6/h4-5H2,1-3H3,(H,14,15).
What are the key properties of 3-ethoxy-2-methyl-2-[(2-methyltetrazol-5-yl)methyl]-3-oxopropanoic acid?
3-ethoxy-2-methyl-2-[(2-methyltetrazol-5-yl)methyl]-3-oxopropanoic acid has a molecular weight of 242.23 g/mol, XLogP of -0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-methyl-2-[(2-methyltetrazol-5-yl)methyl]-3-oxopropanoic acid is sourced from PubChem (CID 107061624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).