4-(morpholin-4-ylmethoxy)-4-oxobut-2-enoic acid

C9H13NO5 — CID 123954244

IUPAC4-(morpholin-4-ylmethoxy)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)OCN1CCOCC1
InChIInChI=1S/C9H13NO5/c11-8(12)1-2-9(13)15-7-10-3-5-14-6-4-10/h1-2H,3-7H2,(H,11,12)
InChIKeyIWTXPIWLTPXWNK-UHFFFAOYSA-N
MW215.20 g/mol
LogP-0.54
Rot. Bonds4

About 4-(morpholin-4-ylmethoxy)-4-oxobut-2-enoic acid

4-(morpholin-4-ylmethoxy)-4-oxobut-2-enoic acid (PubChem CID 123954244) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is 4-(morpholin-4-ylmethoxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(morpholin-4-ylmethoxy)-4-oxobut-2-enoic acid
PubChem CID123954244
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name4-(morpholin-4-ylmethoxy)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)OCN1CCOCC1
InChIInChI=1S/C9H13NO5/c11-8(12)1-2-9(13)15-7-10-3-5-14-6-4-10/h1-2H,3-7H2,(H,11,12)
InChIKeyIWTXPIWLTPXWNK-UHFFFAOYSA-N
XLogP-0.54
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(8-morpholin-4-yloctoxy)-4-oxobut-2-enoic acid
CID 154097579
bis(2-morpholin-4-ylethyl) but-2-enedioate
CID 69032977
4-(2-morpholin-4-yl-2-oxoethoxy)-4-oxobut-2-enoic acid
CID 67281689
(Z)-4-amino-4-oxobut-2-enoic acid;2-morpholin-4-ylethanamine
CID 69339798
(E)-4-morpholin-4-ylbut-2-enoic acid
CID 22466617
1-O-ethyl 4-O-(3-morpholin-4-ylpropyl) but-2-enedioate
CID 78155177
4-O-(2-morpholin-4-ylethyl) 1-O-pentyl (E)-but-2-enedioate
CID 71711808
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
aziridin-1-ylmethyl prop-2-enoate;prop-2-enoic acid
CID 164900793
(E)-4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propoxy]-4-oxobut-2-enoic acid
CID 142800259
4-(2,4-dimethyl-4-morpholin-4-ylpentan-2-yl)oxy-4-oxobut-2-enoic acid
CID 123774854

Frequently Asked Questions

What is the IUPAC name of 4-(morpholin-4-ylmethoxy)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(morpholin-4-ylmethoxy)-4-oxobut-2-enoic acid (CID 123954244) is 4-(morpholin-4-ylmethoxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(morpholin-4-ylmethoxy)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(morpholin-4-ylmethoxy)-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)OCN1CCOCC1.
What is the InChIKey of 4-(morpholin-4-ylmethoxy)-4-oxobut-2-enoic acid?
The InChIKey is IWTXPIWLTPXWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5/c11-8(12)1-2-9(13)15-7-10-3-5-14-6-4-10/h1-2H,3-7H2,(H,11,12).
What are the key properties of 4-(morpholin-4-ylmethoxy)-4-oxobut-2-enoic acid?
4-(morpholin-4-ylmethoxy)-4-oxobut-2-enoic acid has a molecular weight of 215.20 g/mol, XLogP of -0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(morpholin-4-ylmethoxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 123954244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).