(E)-4-(morpholin-4-ylcarbamoylamino)-4-oxobut-2-enoic acid

C9H13N3O5 — CID 83025920

IUPAC(E)-4-(morpholin-4-ylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)NN1CCOCC1
InChIInChI=1S/C9H13N3O5/c13-7(1-2-8(14)15)10-9(16)11-12-3-5-17-6-4-12/h1-2H,3-6H2,(H,14,15)(H2,10,11,13,16)/b2-1+
InChIKeyCFNDMDJQHBKDNT-OWOJBTEDSA-N
MW243.22 g/mol
LogP-1.30
Rot. Bonds3

About (E)-4-(morpholin-4-ylcarbamoylamino)-4-oxobut-2-enoic acid

(E)-4-(morpholin-4-ylcarbamoylamino)-4-oxobut-2-enoic acid (PubChem CID 83025920) has the molecular formula C9H13N3O5 and a molecular weight of 243.22 g/mol. Its IUPAC name is (E)-4-(morpholin-4-ylcarbamoylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(morpholin-4-ylcarbamoylamino)-4-oxobut-2-enoic acid
PubChem CID83025920
Molecular FormulaC9H13N3O5
Molecular Weight243.22 g/mol
Exact Mass243.09
IUPAC Name(E)-4-(morpholin-4-ylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)NN1CCOCC1
InChIInChI=1S/C9H13N3O5/c13-7(1-2-8(14)15)10-9(16)11-12-3-5-17-6-4-12/h1-2H,3-6H2,(H,14,15)(H2,10,11,13,16)/b2-1+
InChIKeyCFNDMDJQHBKDNT-OWOJBTEDSA-N
XLogP-1.30
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(morpholin-4-ylcarbamoylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(morpholin-4-ylcarbamoylamino)-4-oxobut-2-enoic acid (CID 83025920) is (E)-4-(morpholin-4-ylcarbamoylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(morpholin-4-ylcarbamoylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(morpholin-4-ylcarbamoylamino)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)NC(=O)NN1CCOCC1.
What is the InChIKey of (E)-4-(morpholin-4-ylcarbamoylamino)-4-oxobut-2-enoic acid?
The InChIKey is CFNDMDJQHBKDNT-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H13N3O5/c13-7(1-2-8(14)15)10-9(16)11-12-3-5-17-6-4-12/h1-2H,3-6H2,(H,14,15)(H2,10,11,13,16)/b2-1+.
What are the key properties of (E)-4-(morpholin-4-ylcarbamoylamino)-4-oxobut-2-enoic acid?
(E)-4-(morpholin-4-ylcarbamoylamino)-4-oxobut-2-enoic acid has a molecular weight of 243.22 g/mol, XLogP of -1.30, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(morpholin-4-ylcarbamoylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 83025920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).