2-[(dimethylamino)methyl]-2-ethylpropanedioic acid

C8H15NO4 — CID 45071622

IUPAC2-[(dimethylamino)methyl]-2-ethylpropanedioic acid
SMILESCCC(CN(C)C)(C(=O)O)C(=O)O
InChIInChI=1S/C8H15NO4/c1-4-8(6(10)11,7(12)13)5-9(2)3/h4-5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyHFNNOSALIHSMMJ-UHFFFAOYSA-N
MW189.21 g/mol
LogP0.11
Rot. Bonds5

About 2-[(dimethylamino)methyl]-2-ethylpropanedioic acid

2-[(dimethylamino)methyl]-2-ethylpropanedioic acid (PubChem CID 45071622) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-2-ethylpropanedioic acid.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-2-ethylpropanedioic acid
PubChem CID45071622
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name2-[(dimethylamino)methyl]-2-ethylpropanedioic acid
SMILESCCC(CN(C)C)(C(=O)O)C(=O)O
InChIInChI=1S/C8H15NO4/c1-4-8(6(10)11,7(12)13)5-9(2)3/h4-5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyHFNNOSALIHSMMJ-UHFFFAOYSA-N
XLogP0.11
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-2-ethylpropanedioic acid?
The IUPAC name of 2-[(dimethylamino)methyl]-2-ethylpropanedioic acid (CID 45071622) is 2-[(dimethylamino)methyl]-2-ethylpropanedioic acid.
What is the SMILES notation for 2-[(dimethylamino)methyl]-2-ethylpropanedioic acid?
The canonical SMILES for 2-[(dimethylamino)methyl]-2-ethylpropanedioic acid is CCC(CN(C)C)(C(=O)O)C(=O)O.
What is the InChIKey of 2-[(dimethylamino)methyl]-2-ethylpropanedioic acid?
The InChIKey is HFNNOSALIHSMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-4-8(6(10)11,7(12)13)5-9(2)3/h4-5H2,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 2-[(dimethylamino)methyl]-2-ethylpropanedioic acid?
2-[(dimethylamino)methyl]-2-ethylpropanedioic acid has a molecular weight of 189.21 g/mol, XLogP of 0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-2-ethylpropanedioic acid is sourced from PubChem (CID 45071622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).