4-O-[2-(diethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-(dimethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-pyrrolidin-1-ylethyl) (E)-but-2-enedioate

C31H51N3O12 — CID 161451538

IUPAC4-O-[2-(diethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-(dimethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-pyrrolidin-1-ylethyl) (E)-but-2-enedioate
SMILESCCN(CC)CCOC(=O)/C=C/C(=O)OC.COC(=O)/C=C/C(=O)OCCN(C)C.COC(=O)/C=C/C(=O)OCCN1CCCC1
InChIInChI=1S/C11H17NO4.C11H19NO4.C9H15NO4/c1-15-10(13)4-5-11(14)16-9-8-12-6-2-3-7-12;1-4-12(5-2)8-9-16-11(14)7-6-10(13)15-3;1-10(2)6-7-14-9(12)5-4-8(11)13-3/h4-5H,2-3,6-9H2,1H3;6-7H,4-5,8-9H2,1-3H3;4-5H,6-7H2,1-3H3/b5-4+;7-6+;5-4+
InChIKeyWAPDIOLXWNFRCP-CQJKETFSSA-N
MW657.76 g/mol
LogP0.78
Rot. Bonds17

About 4-O-[2-(diethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-(dimethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-pyrrolidin-1-ylethyl) (E)-but-2-enedioate

4-O-[2-(diethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-(dimethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-pyrrolidin-1-ylethyl) (E)-but-2-enedioate (PubChem CID 161451538) has the molecular formula C31H51N3O12 and a molecular weight of 657.76 g/mol. Its IUPAC name is 4-O-[2-(diethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-(dimethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-pyrrolidin-1-ylethyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(diethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-(dimethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-pyrrolidin-1-ylethyl) (E)-but-2-enedioate
PubChem CID161451538
Molecular FormulaC31H51N3O12
Molecular Weight657.76 g/mol
Exact Mass657.35
IUPAC Name4-O-[2-(diethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-(dimethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-pyrrolidin-1-ylethyl) (E)-but-2-enedioate
SMILESCCN(CC)CCOC(=O)/C=C/C(=O)OC.COC(=O)/C=C/C(=O)OCCN(C)C.COC(=O)/C=C/C(=O)OCCN1CCCC1
InChIInChI=1S/C11H17NO4.C11H19NO4.C9H15NO4/c1-15-10(13)4-5-11(14)16-9-8-12-6-2-3-7-12;1-4-12(5-2)8-9-16-11(14)7-6-10(13)15-3;1-10(2)6-7-14-9(12)5-4-8(11)13-3/h4-5H,2-3,6-9H2,1H3;6-7H,4-5,8-9H2,1-3H3;4-5H,6-7H2,1-3H3/b5-4+;7-6+;5-4+
InChIKeyWAPDIOLXWNFRCP-CQJKETFSSA-N
XLogP0.78
TPSA167.52 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.76
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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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Related Compounds

4-O-[2-(azepan-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
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4-O-[2-(4,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
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4-O-[2-(4-fluoro-4-methylpiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
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4-O-[2-[benzyl(methyl)amino]ethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-(diethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-(dimethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-(2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[2-(N-methylanilino)ethyl] (E)-but-2-enedioate;1-O-methyl 4-O-(2-morpholin-4-ylethyl) (E)-but-2-enedioate;1-O-methyl 4-O-(2-piperidin-1-ylethyl) (E)-but-2-enedioate;1-O-methyl 4-O-(2-pyrrolidin-1-ylethyl) (E)-but-2-enedioate
CID 158060731
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Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(diethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-(dimethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-pyrrolidin-1-ylethyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-(diethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-(dimethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-pyrrolidin-1-ylethyl) (E)-but-2-enedioate (CID 161451538) is 4-O-[2-(diethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-(dimethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-pyrrolidin-1-ylethyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-(diethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-(dimethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-pyrrolidin-1-ylethyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-(diethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-(dimethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-pyrrolidin-1-ylethyl) (E)-but-2-enedioate is CCN(CC)CCOC(=O)/C=C/C(=O)OC.COC(=O)/C=C/C(=O)OCCN(C)C.COC(=O)/C=C/C(=O)OCCN1CCCC1.
What is the InChIKey of 4-O-[2-(diethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-(dimethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-pyrrolidin-1-ylethyl) (E)-but-2-enedioate?
The InChIKey is WAPDIOLXWNFRCP-CQJKETFSSA-N. The full InChI is InChI=1S/C11H17NO4.C11H19NO4.C9H15NO4/c1-15-10(13)4-5-11(14)16-9-8-12-6-2-3-7-12;1-4-12(5-2)8-9-16-11(14)7-6-10(13)15-3;1-10(2)6-7-14-9(12)5-4-8(11)13-3/h4-5H,2-3,6-9H2,1H3;6-7H,4-5,8-9H2,1-3H3;4-5H,6-7H2,1-3H3/b5-4+;7-6+;5-4+.
What are the key properties of 4-O-[2-(diethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-(dimethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-pyrrolidin-1-ylethyl) (E)-but-2-enedioate?
4-O-[2-(diethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-(dimethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-pyrrolidin-1-ylethyl) (E)-but-2-enedioate has a molecular weight of 657.76 g/mol, XLogP of 0.78, 17 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(diethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-(dimethylamino)ethyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-pyrrolidin-1-ylethyl) (E)-but-2-enedioate is sourced from PubChem (CID 161451538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).