(E)-4-[2-(furan-2-yl)ethylamino]but-2-enoic acid

C10H13NO3 — CID 103242149

IUPAC(E)-4-[2-(furan-2-yl)ethylamino]but-2-enoic acid
SMILESO=C(O)/C=C/CNCCc1ccco1
InChIInChI=1S/C10H13NO3/c12-10(13)4-1-6-11-7-5-9-3-2-8-14-9/h1-4,8,11H,5-7H2,(H,12,13)/b4-1+
InChIKeyOPVBOBXFRJTOKP-DAFODLJHSA-N
MW195.22 g/mol
LogP1.05
Rot. Bonds6

About (E)-4-[2-(furan-2-yl)ethylamino]but-2-enoic acid

(E)-4-[2-(furan-2-yl)ethylamino]but-2-enoic acid (PubChem CID 103242149) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is (E)-4-[2-(furan-2-yl)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(furan-2-yl)ethylamino]but-2-enoic acid
PubChem CID103242149
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name(E)-4-[2-(furan-2-yl)ethylamino]but-2-enoic acid
SMILESO=C(O)/C=C/CNCCc1ccco1
InChIInChI=1S/C10H13NO3/c12-10(13)4-1-6-11-7-5-9-3-2-8-14-9/h1-4,8,11H,5-7H2,(H,12,13)/b4-1+
InChIKeyOPVBOBXFRJTOKP-DAFODLJHSA-N
XLogP1.05
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(furan-2-yl)butan-2-ylamino]but-2-enoic acid
CID 103246839
(E)-4-chloro-N-[2-(furan-2-yl)ethyl]but-2-en-1-amine
CID 81429403
4-[2-(furan-2-yl)ethylcarbamoylamino]-4-oxobut-2-enoic acid
CID 54954888
(E)-4-[2-(4-methylphenyl)ethylamino]but-2-enoic acid
CID 115237246
2-[2-(furan-2-yl)ethylamino]ethanesulfonamide
CID 114384896
methyl 2-[2-[[2-(furan-2-yl)ethylamino]methyl]phenyl]acetate
CID 115461693
3-[[2-(furan-2-yl)ethylamino]methyl]benzoic acid
CID 103242155
2-bromo-N-[2-(furan-2-yl)ethyl]acetamide
CID 63679731
[1-[[2-(furan-2-yl)ethylamino]methyl]cyclohexyl]methanol
CID 81412953
3-[2-(furan-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 114897735
4-[cyclopropyl(furan-2-ylmethyl)amino]but-2-enoic acid
CID 76940913
5-[2-(furan-2-yl)ethylamino]pyridine-2-carboxylic acid
CID 115490683

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(furan-2-yl)ethylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[2-(furan-2-yl)ethylamino]but-2-enoic acid (CID 103242149) is (E)-4-[2-(furan-2-yl)ethylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(furan-2-yl)ethylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[2-(furan-2-yl)ethylamino]but-2-enoic acid is O=C(O)/C=C/CNCCc1ccco1.
What is the InChIKey of (E)-4-[2-(furan-2-yl)ethylamino]but-2-enoic acid?
The InChIKey is OPVBOBXFRJTOKP-DAFODLJHSA-N. The full InChI is InChI=1S/C10H13NO3/c12-10(13)4-1-6-11-7-5-9-3-2-8-14-9/h1-4,8,11H,5-7H2,(H,12,13)/b4-1+.
What are the key properties of (E)-4-[2-(furan-2-yl)ethylamino]but-2-enoic acid?
(E)-4-[2-(furan-2-yl)ethylamino]but-2-enoic acid has a molecular weight of 195.22 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(furan-2-yl)ethylamino]but-2-enoic acid is sourced from PubChem (CID 103242149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).