4-O-ethyl 1-O-methyl (2E)-2-(pyrrolidin-1-ylmethylidene)butanedioate

C12H19NO4 — CID 10944575

IUPAC4-O-ethyl 1-O-methyl (2E)-2-(pyrrolidin-1-ylmethylidene)butanedioate
SMILESCCOC(=O)C/C(=C\N1CCCC1)C(=O)OC
InChIInChI=1S/C12H19NO4/c1-3-17-11(14)8-10(12(15)16-2)9-13-6-4-5-7-13/h9H,3-8H2,1-2H3/b10-9+
InChIKeyQKNZNCDVVYDBEO-MDZDMXLPSA-N
MW241.29 g/mol
LogP1.09
Rot. Bonds5

About 4-O-ethyl 1-O-methyl (2E)-2-(pyrrolidin-1-ylmethylidene)butanedioate

4-O-ethyl 1-O-methyl (2E)-2-(pyrrolidin-1-ylmethylidene)butanedioate (PubChem CID 10944575) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 4-O-ethyl 1-O-methyl (2E)-2-(pyrrolidin-1-ylmethylidene)butanedioate.

Molecular Properties

Compound Name4-O-ethyl 1-O-methyl (2E)-2-(pyrrolidin-1-ylmethylidene)butanedioate
PubChem CID10944575
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name4-O-ethyl 1-O-methyl (2E)-2-(pyrrolidin-1-ylmethylidene)butanedioate
SMILESCCOC(=O)C/C(=C\N1CCCC1)C(=O)OC
InChIInChI=1S/C12H19NO4/c1-3-17-11(14)8-10(12(15)16-2)9-13-6-4-5-7-13/h9H,3-8H2,1-2H3/b10-9+
InChIKeyQKNZNCDVVYDBEO-MDZDMXLPSA-N
XLogP1.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
4-O-methyl 1-O-[3-(2-oxopyrrolidin-1-yl)propyl] 2-methylidenebutanedioate
CID 17790530
ethyl (E)-2-methyl-3-pyrrolidin-1-ylprop-2-enoate
CID 22299126
1-O-[3-(dimethylamino)propyl] 4-O-methyl 2-methylidenebutanedioate
CID 54067098
4-O-[3-(dimethylamino)propyl] 1-O-methyl 2-methylidenebutanedioate
CID 88237041
Ethyl 2-(pyrrolidin-1-ylmethylidene)butanoate
CID 176897575
3-(Diethylaminomethylidene)oxolan-2-one
CID 304567
(3Z)-3-(diethylaminomethylidene)oxolan-2-one
CID 98526550

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-methyl (2E)-2-(pyrrolidin-1-ylmethylidene)butanedioate?
The IUPAC name of 4-O-ethyl 1-O-methyl (2E)-2-(pyrrolidin-1-ylmethylidene)butanedioate (CID 10944575) is 4-O-ethyl 1-O-methyl (2E)-2-(pyrrolidin-1-ylmethylidene)butanedioate.
What is the SMILES notation for 4-O-ethyl 1-O-methyl (2E)-2-(pyrrolidin-1-ylmethylidene)butanedioate?
The canonical SMILES for 4-O-ethyl 1-O-methyl (2E)-2-(pyrrolidin-1-ylmethylidene)butanedioate is CCOC(=O)C/C(=C\N1CCCC1)C(=O)OC.
What is the InChIKey of 4-O-ethyl 1-O-methyl (2E)-2-(pyrrolidin-1-ylmethylidene)butanedioate?
The InChIKey is QKNZNCDVVYDBEO-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H19NO4/c1-3-17-11(14)8-10(12(15)16-2)9-13-6-4-5-7-13/h9H,3-8H2,1-2H3/b10-9+.
What are the key properties of 4-O-ethyl 1-O-methyl (2E)-2-(pyrrolidin-1-ylmethylidene)butanedioate?
4-O-ethyl 1-O-methyl (2E)-2-(pyrrolidin-1-ylmethylidene)butanedioate has a molecular weight of 241.29 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-methyl (2E)-2-(pyrrolidin-1-ylmethylidene)butanedioate is sourced from PubChem (CID 10944575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).