methyl (2Z)-2-(4,4-diethyl-5-oxopyrrolidin-3-ylidene)acetate

C11H17NO3 — CID 5375993

IUPACmethyl (2Z)-2-(4,4-diethyl-5-oxopyrrolidin-3-ylidene)acetate
SMILESCCC1(CC)C(=O)NC/C1=C\C(=O)OC
InChIInChI=1S/C11H17NO3/c1-4-11(5-2)8(6-9(13)15-3)7-12-10(11)14/h6H,4-5,7H2,1-3H3,(H,12,14)/b8-6+
InChIKeyXBVATURXNPVABC-SOFGYWHQSA-N
MW211.26 g/mol
LogP1.02
Rot. Bonds3

About methyl (2Z)-2-(4,4-diethyl-5-oxopyrrolidin-3-ylidene)acetate

methyl (2Z)-2-(4,4-diethyl-5-oxopyrrolidin-3-ylidene)acetate (PubChem CID 5375993) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl (2Z)-2-(4,4-diethyl-5-oxopyrrolidin-3-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-(4,4-diethyl-5-oxopyrrolidin-3-ylidene)acetate
PubChem CID5375993
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Namemethyl (2Z)-2-(4,4-diethyl-5-oxopyrrolidin-3-ylidene)acetate
SMILESCCC1(CC)C(=O)NC/C1=C\C(=O)OC
InChIInChI=1S/C11H17NO3/c1-4-11(5-2)8(6-9(13)15-3)7-12-10(11)14/h6H,4-5,7H2,1-3H3,(H,12,14)/b8-6+
InChIKeyXBVATURXNPVABC-SOFGYWHQSA-N
XLogP1.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-[2-oxo-4-(oxomethylidene)pyrrolidin-3-yl]prop-2-enoate
CID 141185038
Methyl 2-ethyl-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]but-2-enoate
CID 106318993

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(4,4-diethyl-5-oxopyrrolidin-3-ylidene)acetate?
The IUPAC name of methyl (2Z)-2-(4,4-diethyl-5-oxopyrrolidin-3-ylidene)acetate (CID 5375993) is methyl (2Z)-2-(4,4-diethyl-5-oxopyrrolidin-3-ylidene)acetate.
What is the SMILES notation for methyl (2Z)-2-(4,4-diethyl-5-oxopyrrolidin-3-ylidene)acetate?
The canonical SMILES for methyl (2Z)-2-(4,4-diethyl-5-oxopyrrolidin-3-ylidene)acetate is CCC1(CC)C(=O)NC/C1=C\C(=O)OC.
What is the InChIKey of methyl (2Z)-2-(4,4-diethyl-5-oxopyrrolidin-3-ylidene)acetate?
The InChIKey is XBVATURXNPVABC-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H17NO3/c1-4-11(5-2)8(6-9(13)15-3)7-12-10(11)14/h6H,4-5,7H2,1-3H3,(H,12,14)/b8-6+.
What are the key properties of methyl (2Z)-2-(4,4-diethyl-5-oxopyrrolidin-3-ylidene)acetate?
methyl (2Z)-2-(4,4-diethyl-5-oxopyrrolidin-3-ylidene)acetate has a molecular weight of 211.26 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(4,4-diethyl-5-oxopyrrolidin-3-ylidene)acetate is sourced from PubChem (CID 5375993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).