dimethyl 2-(aminomethyl)-2-methylpropanedioate;hydrochloride

C7H14ClNO4 — CID 146155521

IUPACdimethyl 2-(aminomethyl)-2-methylpropanedioate;hydrochloride
SMILESCOC(=O)C(C)(CN)C(=O)OC.Cl
InChIInChI=1S/C7H13NO4.ClH/c1-7(4-8,5(9)11-2)6(10)12-3;/h4,8H2,1-3H3;1H
InChIKeyVTYOUIKSAACVOB-UHFFFAOYSA-N
MW211.64 g/mol
LogP-0.28
Rot. Bonds3

About dimethyl 2-(aminomethyl)-2-methylpropanedioate;hydrochloride

dimethyl 2-(aminomethyl)-2-methylpropanedioate;hydrochloride (PubChem CID 146155521) has the molecular formula C7H14ClNO4 and a molecular weight of 211.64 g/mol. Its IUPAC name is dimethyl 2-(aminomethyl)-2-methylpropanedioate;hydrochloride.

Molecular Properties

Compound Namedimethyl 2-(aminomethyl)-2-methylpropanedioate;hydrochloride
PubChem CID146155521
Molecular FormulaC7H14ClNO4
Molecular Weight211.64 g/mol
Exact Mass211.06
IUPAC Namedimethyl 2-(aminomethyl)-2-methylpropanedioate;hydrochloride
SMILESCOC(=O)C(C)(CN)C(=O)OC.Cl
InChIInChI=1S/C7H13NO4.ClH/c1-7(4-8,5(9)11-2)6(10)12-3;/h4,8H2,1-3H3;1H
InChIKeyVTYOUIKSAACVOB-UHFFFAOYSA-N
XLogP-0.28
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.64
LogP ≤ 5-0.28
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(aminomethyl)-2-methylpropanedioate;hydrochloride?
The IUPAC name of dimethyl 2-(aminomethyl)-2-methylpropanedioate;hydrochloride (CID 146155521) is dimethyl 2-(aminomethyl)-2-methylpropanedioate;hydrochloride.
What is the SMILES notation for dimethyl 2-(aminomethyl)-2-methylpropanedioate;hydrochloride?
The canonical SMILES for dimethyl 2-(aminomethyl)-2-methylpropanedioate;hydrochloride is COC(=O)C(C)(CN)C(=O)OC.Cl.
What is the InChIKey of dimethyl 2-(aminomethyl)-2-methylpropanedioate;hydrochloride?
The InChIKey is VTYOUIKSAACVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4.ClH/c1-7(4-8,5(9)11-2)6(10)12-3;/h4,8H2,1-3H3;1H.
What are the key properties of dimethyl 2-(aminomethyl)-2-methylpropanedioate;hydrochloride?
dimethyl 2-(aminomethyl)-2-methylpropanedioate;hydrochloride has a molecular weight of 211.64 g/mol, XLogP of -0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(aminomethyl)-2-methylpropanedioate;hydrochloride is sourced from PubChem (CID 146155521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).