dimethyl 2-(1-aminoethyl)-2-methylpropanedioate

C8H15NO4 — CID 154853473

IUPACdimethyl 2-(1-aminoethyl)-2-methylpropanedioate
SMILESCOC(=O)C(C)(C(=O)OC)C(C)N
InChIInChI=1S/C8H15NO4/c1-5(9)8(2,6(10)12-3)7(11)13-4/h5H,9H2,1-4H3
InChIKeyAXJGDDGLPRTEIX-UHFFFAOYSA-N
MW189.21 g/mol
LogP-0.31
Rot. Bonds3

About dimethyl 2-(1-aminoethyl)-2-methylpropanedioate

dimethyl 2-(1-aminoethyl)-2-methylpropanedioate (PubChem CID 154853473) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is dimethyl 2-(1-aminoethyl)-2-methylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-(1-aminoethyl)-2-methylpropanedioate
PubChem CID154853473
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Namedimethyl 2-(1-aminoethyl)-2-methylpropanedioate
SMILESCOC(=O)C(C)(C(=O)OC)C(C)N
InChIInChI=1S/C8H15NO4/c1-5(9)8(2,6(10)12-3)7(11)13-4/h5H,9H2,1-4H3
InChIKeyAXJGDDGLPRTEIX-UHFFFAOYSA-N
XLogP-0.31
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-0.31
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

dimethyl 3-amino-2,2,4,4-tetramethylpentanedioate
CID 105489493
methyl 2-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-methylpropanoate
CID 79011701
methyl (3R)-3-amino-2,2,4-trimethylpentanoate;hydrochloride
CID 146049302
methyl (2S,3R)-2-amino-3-hydroxy-2-methylbutanoate
CID 15609948
methyl (3S)-2-amino-3-hydroxy-2-methylbutanoate
CID 175060753
methyl 2,3-dimethylbutanoate;methyl 2,2-dimethylpropanoate
CID 54322958
methyl 2,2-diaminopropanoate;dihydrochloride
CID 142678303
dimethyl 2,2-di(propan-2-yl)propanedioate
CID 22899345
methyl 2-methoxy-2,3-dimethylbutanoate
CID 59972485
methyl 2-bromo-2,3-dimethylbutanoate
CID 13167259
dimethyl 2-methyl-2-[(2R)-1-nitropropan-2-yl]propanedioate
CID 134952157
dimethyl 2-methyl-2-[(3Z)-5-methylhexa-3,5-dien-2-yl]propanedioate
CID 11728609

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1-aminoethyl)-2-methylpropanedioate?
The IUPAC name of dimethyl 2-(1-aminoethyl)-2-methylpropanedioate (CID 154853473) is dimethyl 2-(1-aminoethyl)-2-methylpropanedioate.
What is the SMILES notation for dimethyl 2-(1-aminoethyl)-2-methylpropanedioate?
The canonical SMILES for dimethyl 2-(1-aminoethyl)-2-methylpropanedioate is COC(=O)C(C)(C(=O)OC)C(C)N.
What is the InChIKey of dimethyl 2-(1-aminoethyl)-2-methylpropanedioate?
The InChIKey is AXJGDDGLPRTEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-5(9)8(2,6(10)12-3)7(11)13-4/h5H,9H2,1-4H3.
What are the key properties of dimethyl 2-(1-aminoethyl)-2-methylpropanedioate?
dimethyl 2-(1-aminoethyl)-2-methylpropanedioate has a molecular weight of 189.21 g/mol, XLogP of -0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1-aminoethyl)-2-methylpropanedioate is sourced from PubChem (CID 154853473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).