dimethyl 2-methyliminobutanedioate

C7H11NO4 — CID 163944663

IUPACdimethyl 2-methyliminobutanedioate
SMILESC/N=C(\CC(=O)OC)C(=O)OC
InChIInChI=1S/C7H11NO4/c1-8-5(7(10)12-3)4-6(9)11-2/h4H2,1-3H3/b8-5+
InChIKeyRUAYGQSTQLSLAY-VMPITWQZSA-N
MW173.17 g/mol
LogP-0.21
Rot. Bonds3

About dimethyl 2-methyliminobutanedioate

dimethyl 2-methyliminobutanedioate (PubChem CID 163944663) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is dimethyl 2-methyliminobutanedioate.

Molecular Properties

Compound Namedimethyl 2-methyliminobutanedioate
PubChem CID163944663
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Namedimethyl 2-methyliminobutanedioate
SMILESC/N=C(\CC(=O)OC)C(=O)OC
InChIInChI=1S/C7H11NO4/c1-8-5(7(10)12-3)4-6(9)11-2/h4H2,1-3H3/b8-5+
InChIKeyRUAYGQSTQLSLAY-VMPITWQZSA-N
XLogP-0.21
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Butanedioic acid, diazo-, dimethyl ester
CID 547998
Butanedioic acid, (methoxyimino)-, dimethyl ester, (Z)-
CID 547984
Butanedioic acid, (methoxyimino)-, dimethyl ester
CID 9601707
Methyl 3-methyliminobutanoate
CID 6933507
Methyl 2-(6-oxo-2,3-dihydro-1,4-oxazin-5-yl)acetate
CID 7082498
Dimethyl 2-propan-2-yliminobutanedioate
CID 7164711
Ethyl 2-methyliminobutanoate
CID 18322595
Methyl 2-methyliminobutanoate
CID 20717772
2-Methyliminobutanedioic acid
CID 21553050
Dimethyl 2-iminobutanedioate
CID 51613809
Propyl 4-acetyloxy-3-ethyliminobutanoate
CID 53737713
Dipropan-2-yl 2-methyliminobutanedioate
CID 53859199

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyliminobutanedioate?
The IUPAC name of dimethyl 2-methyliminobutanedioate (CID 163944663) is dimethyl 2-methyliminobutanedioate.
What is the SMILES notation for dimethyl 2-methyliminobutanedioate?
The canonical SMILES for dimethyl 2-methyliminobutanedioate is C/N=C(\CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-methyliminobutanedioate?
The InChIKey is RUAYGQSTQLSLAY-VMPITWQZSA-N. The full InChI is InChI=1S/C7H11NO4/c1-8-5(7(10)12-3)4-6(9)11-2/h4H2,1-3H3/b8-5+.
What are the key properties of dimethyl 2-methyliminobutanedioate?
dimethyl 2-methyliminobutanedioate has a molecular weight of 173.17 g/mol, XLogP of -0.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyliminobutanedioate is sourced from PubChem (CID 163944663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).