dimethyl 2-methylidenebutanedioate;methyl 5-oxopyrrolidine-3-carboxylate

C13H19NO7 — CID 158768985

IUPACdimethyl 2-methylidenebutanedioate;methyl 5-oxopyrrolidine-3-carboxylate
SMILESC=C(CC(=O)OC)C(=O)OC.COC(=O)C1CNC(=O)C1
InChIInChI=1S/C7H10O4.C6H9NO3/c1-5(7(9)11-3)4-6(8)10-2;1-10-6(9)4-2-5(8)7-3-4/h1,4H2,2-3H3;4H,2-3H2,1H3,(H,7,8)
InChIKeyIPPZIMLPWZWZAM-UHFFFAOYSA-N
MW301.30 g/mol
LogP-0.43
Rot. Bonds4

About dimethyl 2-methylidenebutanedioate;methyl 5-oxopyrrolidine-3-carboxylate

dimethyl 2-methylidenebutanedioate;methyl 5-oxopyrrolidine-3-carboxylate (PubChem CID 158768985) has the molecular formula C13H19NO7 and a molecular weight of 301.30 g/mol. Its IUPAC name is dimethyl 2-methylidenebutanedioate;methyl 5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namedimethyl 2-methylidenebutanedioate;methyl 5-oxopyrrolidine-3-carboxylate
PubChem CID158768985
Molecular FormulaC13H19NO7
Molecular Weight301.30 g/mol
Exact Mass301.12
IUPAC Namedimethyl 2-methylidenebutanedioate;methyl 5-oxopyrrolidine-3-carboxylate
SMILESC=C(CC(=O)OC)C(=O)OC.COC(=O)C1CNC(=O)C1
InChIInChI=1S/C7H10O4.C6H9NO3/c1-5(7(9)11-3)4-6(8)10-2;1-10-6(9)4-2-5(8)7-3-4/h1,4H2,2-3H3;4H,2-3H2,1H3,(H,7,8)
InChIKeyIPPZIMLPWZWZAM-UHFFFAOYSA-N
XLogP-0.43
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methylidenebutanedioate;methyl 5-oxopyrrolidine-3-carboxylate?
The IUPAC name of dimethyl 2-methylidenebutanedioate;methyl 5-oxopyrrolidine-3-carboxylate (CID 158768985) is dimethyl 2-methylidenebutanedioate;methyl 5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for dimethyl 2-methylidenebutanedioate;methyl 5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for dimethyl 2-methylidenebutanedioate;methyl 5-oxopyrrolidine-3-carboxylate is C=C(CC(=O)OC)C(=O)OC.COC(=O)C1CNC(=O)C1.
What is the InChIKey of dimethyl 2-methylidenebutanedioate;methyl 5-oxopyrrolidine-3-carboxylate?
The InChIKey is IPPZIMLPWZWZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4.C6H9NO3/c1-5(7(9)11-3)4-6(8)10-2;1-10-6(9)4-2-5(8)7-3-4/h1,4H2,2-3H3;4H,2-3H2,1H3,(H,7,8).
What are the key properties of dimethyl 2-methylidenebutanedioate;methyl 5-oxopyrrolidine-3-carboxylate?
dimethyl 2-methylidenebutanedioate;methyl 5-oxopyrrolidine-3-carboxylate has a molecular weight of 301.30 g/mol, XLogP of -0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methylidenebutanedioate;methyl 5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 158768985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).