dimethyl 2-(C-methyl-N-propylcarbonimidoyl)propanedioate

C10H17NO4 — CID 535906

IUPACdimethyl 2-(C-methyl-N-propylcarbonimidoyl)propanedioate
SMILESCCC/N=C(\C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C10H17NO4/c1-5-6-11-7(2)8(9(12)14-3)10(13)15-4/h8H,5-6H2,1-4H3/b11-7+
InChIKeyDZRAVXNBKACWTD-YRNVUSSQSA-N
MW215.25 g/mol
LogP0.82
Rot. Bonds5

About dimethyl 2-(C-methyl-N-propylcarbonimidoyl)propanedioate

dimethyl 2-(C-methyl-N-propylcarbonimidoyl)propanedioate (PubChem CID 535906) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is dimethyl 2-(C-methyl-N-propylcarbonimidoyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(C-methyl-N-propylcarbonimidoyl)propanedioate
PubChem CID535906
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Namedimethyl 2-(C-methyl-N-propylcarbonimidoyl)propanedioate
SMILESCCC/N=C(\C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C10H17NO4/c1-5-6-11-7(2)8(9(12)14-3)10(13)15-4/h8H,5-6H2,1-4H3/b11-7+
InChIKeyDZRAVXNBKACWTD-YRNVUSSQSA-N
XLogP0.82
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-3-(N-2-methoxycarbonylmethylencarboxy)ethyliminobutanoate
CID 581563
Malonic acid, 2-[1-(carbethoxymethylimino)ethyl]-, diethyl ester
CID 597690

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(C-methyl-N-propylcarbonimidoyl)propanedioate?
The IUPAC name of dimethyl 2-(C-methyl-N-propylcarbonimidoyl)propanedioate (CID 535906) is dimethyl 2-(C-methyl-N-propylcarbonimidoyl)propanedioate.
What is the SMILES notation for dimethyl 2-(C-methyl-N-propylcarbonimidoyl)propanedioate?
The canonical SMILES for dimethyl 2-(C-methyl-N-propylcarbonimidoyl)propanedioate is CCC/N=C(\C)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(C-methyl-N-propylcarbonimidoyl)propanedioate?
The InChIKey is DZRAVXNBKACWTD-YRNVUSSQSA-N. The full InChI is InChI=1S/C10H17NO4/c1-5-6-11-7(2)8(9(12)14-3)10(13)15-4/h8H,5-6H2,1-4H3/b11-7+.
What are the key properties of dimethyl 2-(C-methyl-N-propylcarbonimidoyl)propanedioate?
dimethyl 2-(C-methyl-N-propylcarbonimidoyl)propanedioate has a molecular weight of 215.25 g/mol, XLogP of 0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(C-methyl-N-propylcarbonimidoyl)propanedioate is sourced from PubChem (CID 535906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).