(E)-4-(2-fluoroethylamino)-4-oxobut-2-enoic acid

C6H8FNO3 — CID 130160499

IUPAC(E)-4-(2-fluoroethylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCCF
InChIInChI=1S/C6H8FNO3/c7-3-4-8-5(9)1-2-6(10)11/h1-2H,3-4H2,(H,8,9)(H,10,11)/b2-1+
InChIKeyVPQKSZGCKZVYDI-OWOJBTEDSA-N
MW161.13 g/mol
LogP-0.29
Rot. Bonds4

About (E)-4-(2-fluoroethylamino)-4-oxobut-2-enoic acid

(E)-4-(2-fluoroethylamino)-4-oxobut-2-enoic acid (PubChem CID 130160499) has the molecular formula C6H8FNO3 and a molecular weight of 161.13 g/mol. Its IUPAC name is (E)-4-(2-fluoroethylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-fluoroethylamino)-4-oxobut-2-enoic acid
PubChem CID130160499
Molecular FormulaC6H8FNO3
Molecular Weight161.13 g/mol
Exact Mass161.05
IUPAC Name(E)-4-(2-fluoroethylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCCF
InChIInChI=1S/C6H8FNO3/c7-3-4-8-5(9)1-2-6(10)11/h1-2H,3-4H2,(H,8,9)(H,10,11)/b2-1+
InChIKeyVPQKSZGCKZVYDI-OWOJBTEDSA-N
XLogP-0.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.13
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid
CID 11107943
(Z)-4-(2-aminoethylamino)-4-oxobut-2-enoic acid
CID 88560270
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]propylamino]-4-oxobut-2-enoic acid
CID 5381201
(Z)-4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxobut-2-enoic acid
CID 92542312
4-[8-(3-carboxyprop-2-enoylamino)octylamino]-4-oxobut-2-enoic acid
CID 54461920
(E)-4-(4-hydroxybutylamino)-4-oxobut-2-enoic acid
CID 106840396
ethane;(Z)-5-(2-fluoroethylamino)-2-imino-5-oxopent-3-enoic acid
CID 155700047
4-oxo-4-(3-sulfamoylpropylamino)but-2-enoic acid
CID 76927988
5-(3-carboxyprop-2-enoylamino)pentanoic acid
CID 54175849
4-(2-cyanoethylamino)-4-oxobut-2-enoic acid
CID 57301096
(Z)-4-[2-(2-carboxyethylamino)ethylamino]-4-oxobut-2-enoic acid
CID 163282832
19-[[(Z)-3-carboxyprop-2-enoyl]amino]nonadecanoic acid
CID 88731152

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-fluoroethylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(2-fluoroethylamino)-4-oxobut-2-enoic acid (CID 130160499) is (E)-4-(2-fluoroethylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2-fluoroethylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(2-fluoroethylamino)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)NCCF.
What is the InChIKey of (E)-4-(2-fluoroethylamino)-4-oxobut-2-enoic acid?
The InChIKey is VPQKSZGCKZVYDI-OWOJBTEDSA-N. The full InChI is InChI=1S/C6H8FNO3/c7-3-4-8-5(9)1-2-6(10)11/h1-2H,3-4H2,(H,8,9)(H,10,11)/b2-1+.
What are the key properties of (E)-4-(2-fluoroethylamino)-4-oxobut-2-enoic acid?
(E)-4-(2-fluoroethylamino)-4-oxobut-2-enoic acid has a molecular weight of 161.13 g/mol, XLogP of -0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-fluoroethylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 130160499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).