ethyl 2-(pyrrolidin-1-ylmethylidene)butanoate

C11H19NO2 — CID 176897575

IUPACethyl 2-(pyrrolidin-1-ylmethylidene)butanoate
SMILESCCOC(=O)C(=CN1CCCC1)CC
InChIInChI=1S/C11H19NO2/c1-3-10(11(13)14-4-2)9-12-7-5-6-8-12/h9H,3-8H2,1-2H3
InChIKeySKJJSEPJSQDVMU-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.94
Rot. Bonds4

About ethyl 2-(pyrrolidin-1-ylmethylidene)butanoate

ethyl 2-(pyrrolidin-1-ylmethylidene)butanoate (PubChem CID 176897575) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is ethyl 2-(pyrrolidin-1-ylmethylidene)butanoate.

Molecular Properties

Compound Nameethyl 2-(pyrrolidin-1-ylmethylidene)butanoate
PubChem CID176897575
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Nameethyl 2-(pyrrolidin-1-ylmethylidene)butanoate
SMILESCCOC(=O)C(=CN1CCCC1)CC
InChIInChI=1S/C11H19NO2/c1-3-10(11(13)14-4-2)9-12-7-5-6-8-12/h9H,3-8H2,1-2H3
InChIKeySKJJSEPJSQDVMU-UHFFFAOYSA-N
XLogP1.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethylpyrrolidine methacrylate
CID 129853318
(3E)-3-(diethylaminomethylidene)oxolan-2-one
CID 5383831
2(3H)-Furanone, 3-[(dimethylamino)methylene]dihydro-, (3E)-
CID 5383830
(3E)-3-(pyrrolidin-1-ylmethylidene)oxolan-2-one
CID 13353952
3-Dimethylaminomethylenedihydrofuran-2-one
CID 304566
(3Z)-3-(dimethylaminomethylidene)oxolan-2-one
CID 6245809
ethyl (2Z)-2-(dimethylaminomethylidene)butanoate
CID 19389178
propyl (E)-3-(dibutylamino)-2-methylprop-2-enoate
CID 19993831
butyl (E)-3-(diethylamino)-2-methylprop-2-enoate
CID 19993835
ethyl (E)-2-methyl-3-pyrrolidin-1-ylprop-2-enoate
CID 22299126
1-Pyrrolidin-1-ylethyl 2-methylprop-2-enoate
CID 23504393
Ethyl 3-(dipropylamino)-2-methylprop-2-enoate
CID 56982356

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(pyrrolidin-1-ylmethylidene)butanoate?
The IUPAC name of ethyl 2-(pyrrolidin-1-ylmethylidene)butanoate (CID 176897575) is ethyl 2-(pyrrolidin-1-ylmethylidene)butanoate.
What is the SMILES notation for ethyl 2-(pyrrolidin-1-ylmethylidene)butanoate?
The canonical SMILES for ethyl 2-(pyrrolidin-1-ylmethylidene)butanoate is CCOC(=O)C(=CN1CCCC1)CC.
What is the InChIKey of ethyl 2-(pyrrolidin-1-ylmethylidene)butanoate?
The InChIKey is SKJJSEPJSQDVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-3-10(11(13)14-4-2)9-12-7-5-6-8-12/h9H,3-8H2,1-2H3.
What are the key properties of ethyl 2-(pyrrolidin-1-ylmethylidene)butanoate?
ethyl 2-(pyrrolidin-1-ylmethylidene)butanoate has a molecular weight of 197.28 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(pyrrolidin-1-ylmethylidene)butanoate is sourced from PubChem (CID 176897575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).