1-O-ethyl 4-O-(3-morpholin-4-ylpropyl) but-2-enedioate

C13H21NO5 — CID 78155177

IUPAC1-O-ethyl 4-O-(3-morpholin-4-ylpropyl) but-2-enedioate
SMILESCCOC(=O)C=CC(=O)OCCCN1CCOCC1
InChIInChI=1S/C13H21NO5/c1-2-18-12(15)4-5-13(16)19-9-3-6-14-7-10-17-11-8-14/h4-5H,2-3,6-11H2,1H3
InChIKeyKIINCWKMSWQBEW-UHFFFAOYSA-N
MW271.31 g/mol
LogP0.37
Rot. Bonds7

About 1-O-ethyl 4-O-(3-morpholin-4-ylpropyl) but-2-enedioate

1-O-ethyl 4-O-(3-morpholin-4-ylpropyl) but-2-enedioate (PubChem CID 78155177) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 1-O-ethyl 4-O-(3-morpholin-4-ylpropyl) but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-(3-morpholin-4-ylpropyl) but-2-enedioate
PubChem CID78155177
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name1-O-ethyl 4-O-(3-morpholin-4-ylpropyl) but-2-enedioate
SMILESCCOC(=O)C=CC(=O)OCCCN1CCOCC1
InChIInChI=1S/C13H21NO5/c1-2-18-12(15)4-5-13(16)19-9-3-6-14-7-10-17-11-8-14/h4-5H,2-3,6-11H2,1H3
InChIKeyKIINCWKMSWQBEW-UHFFFAOYSA-N
XLogP0.37
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoic acid
CID 71711598
4-O-(2-morpholin-4-ylethyl) 1-O-pentyl (E)-but-2-enedioate
CID 71711808
4-(8-morpholin-4-yloctoxy)-4-oxobut-2-enoic acid
CID 154097579
bis(2-morpholin-4-ylethyl) but-2-enedioate
CID 69032977
ethyl (E)-4-(3-morpholin-4-ylpropylamino)but-2-enoate
CID 80548151
1-O-ethyl 3-O-(7-morpholin-4-ylheptyl) 2-ethylpropanedioate
CID 67760616
4-O-[2-hydroxy-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122667401
ethyl 7-morpholin-4-ylheptanoate
CID 56691255
ethane;3-morpholin-4-ylpropyl 2-methylpropanoate
CID 172564142
ethyl 7-morpholin-4-ylheptanoate;hydrochloride
CID 71385589
1-O-methyl 4-O-(5-morpholin-4-ylpentyl) but-2-enedioate;2-methyl-3-(5-morpholin-4-ylpentyl)but-2-enedioic acid
CID 158699616
ethyl (E)-4-(1,4-oxazepan-4-yl)but-2-enoate
CID 80549639

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-(3-morpholin-4-ylpropyl) but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-(3-morpholin-4-ylpropyl) but-2-enedioate (CID 78155177) is 1-O-ethyl 4-O-(3-morpholin-4-ylpropyl) but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-(3-morpholin-4-ylpropyl) but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-(3-morpholin-4-ylpropyl) but-2-enedioate is CCOC(=O)C=CC(=O)OCCCN1CCOCC1.
What is the InChIKey of 1-O-ethyl 4-O-(3-morpholin-4-ylpropyl) but-2-enedioate?
The InChIKey is KIINCWKMSWQBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-2-18-12(15)4-5-13(16)19-9-3-6-14-7-10-17-11-8-14/h4-5H,2-3,6-11H2,1H3.
What are the key properties of 1-O-ethyl 4-O-(3-morpholin-4-ylpropyl) but-2-enedioate?
1-O-ethyl 4-O-(3-morpholin-4-ylpropyl) but-2-enedioate has a molecular weight of 271.31 g/mol, XLogP of 0.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-(3-morpholin-4-ylpropyl) but-2-enedioate is sourced from PubChem (CID 78155177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).