butyl 4-methylidene-5-oxopyrrolidine-2-carboxylate

C10H15NO3 — CID 123793197

IUPACbutyl 4-methylidene-5-oxopyrrolidine-2-carboxylate
SMILESC=C1CC(C(=O)OCCCC)NC1=O
InChIInChI=1S/C10H15NO3/c1-3-4-5-14-10(13)8-6-7(2)9(12)11-8/h8H,2-6H2,1H3,(H,11,12)
InChIKeyJOOQQSBJBHRYJC-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.77
Rot. Bonds4

About butyl 4-methylidene-5-oxopyrrolidine-2-carboxylate

butyl 4-methylidene-5-oxopyrrolidine-2-carboxylate (PubChem CID 123793197) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is butyl 4-methylidene-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebutyl 4-methylidene-5-oxopyrrolidine-2-carboxylate
PubChem CID123793197
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Namebutyl 4-methylidene-5-oxopyrrolidine-2-carboxylate
SMILESC=C1CC(C(=O)OCCCC)NC1=O
InChIInChI=1S/C10H15NO3/c1-3-4-5-14-10(13)8-6-7(2)9(12)11-8/h8H,2-6H2,1H3,(H,11,12)
InChIKeyJOOQQSBJBHRYJC-UHFFFAOYSA-N
XLogP0.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-methylidene-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of butyl 4-methylidene-5-oxopyrrolidine-2-carboxylate (CID 123793197) is butyl 4-methylidene-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for butyl 4-methylidene-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for butyl 4-methylidene-5-oxopyrrolidine-2-carboxylate is C=C1CC(C(=O)OCCCC)NC1=O.
What is the InChIKey of butyl 4-methylidene-5-oxopyrrolidine-2-carboxylate?
The InChIKey is JOOQQSBJBHRYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-3-4-5-14-10(13)8-6-7(2)9(12)11-8/h8H,2-6H2,1H3,(H,11,12).
What are the key properties of butyl 4-methylidene-5-oxopyrrolidine-2-carboxylate?
butyl 4-methylidene-5-oxopyrrolidine-2-carboxylate has a molecular weight of 197.23 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-methylidene-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 123793197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).