(E)-4-[1-(furan-2-yl)ethylamino]but-2-enoic acid

C10H13NO3 — CID 103238492

IUPAC(E)-4-[1-(furan-2-yl)ethylamino]but-2-enoic acid
SMILESCC(NC/C=C/C(=O)O)c1ccco1
InChIInChI=1S/C10H13NO3/c1-8(9-4-3-7-14-9)11-6-2-5-10(12)13/h2-5,7-8,11H,6H2,1H3,(H,12,13)/b5-2+
InChIKeySPWBKAATXFAARQ-GORDUTHDSA-N
MW195.22 g/mol
LogP1.57
Rot. Bonds5

About (E)-4-[1-(furan-2-yl)ethylamino]but-2-enoic acid

(E)-4-[1-(furan-2-yl)ethylamino]but-2-enoic acid (PubChem CID 103238492) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is (E)-4-[1-(furan-2-yl)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[1-(furan-2-yl)ethylamino]but-2-enoic acid
PubChem CID103238492
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name(E)-4-[1-(furan-2-yl)ethylamino]but-2-enoic acid
SMILESCC(NC/C=C/C(=O)O)c1ccco1
InChIInChI=1S/C10H13NO3/c1-8(9-4-3-7-14-9)11-6-2-5-10(12)13/h2-5,7-8,11H,6H2,1H3,(H,12,13)/b5-2+
InChIKeySPWBKAATXFAARQ-GORDUTHDSA-N
XLogP1.57
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-chloro-N-[1-(furan-2-yl)ethyl]prop-2-en-1-amine
CID 104578507
(E)-4-[4-(furan-2-yl)butan-2-ylamino]but-2-enoic acid
CID 103246839
(Z)-2-ethyl-4-[[(1R)-1-(furan-2-yl)ethyl]amino]but-2-enoic acid
CID 103260109
(E)-4-[[(1S)-1-(furan-2-yl)ethyl]amino]-4-oxobut-2-enoic acid
CID 81408440
N-[1-(furan-2-yl)ethyl]prop-2-en-1-amine
CID 43177064
methyl (Z)-2-ethyl-4-[[(1R)-1-(furan-2-yl)ethyl]amino]but-2-enoate
CID 103260102
3-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 104644855
2-[[(1S)-1-(furan-2-yl)ethyl]amino]-N,N-dimethylacetamide
CID 81399983
N-ethyl-2-[[(1S)-1-(furan-2-yl)ethyl]amino]-N-methylacetamide
CID 81399721
3-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-phenylpropanoic acid
CID 81399651
(E)-4-[1-(5-methylthiophen-2-yl)ethylamino]but-2-enoic acid
CID 103246682
methyl 3-[1-(furan-2-yl)ethylamino]propanoate
CID 43139742

Frequently Asked Questions

What is the IUPAC name of (E)-4-[1-(furan-2-yl)ethylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[1-(furan-2-yl)ethylamino]but-2-enoic acid (CID 103238492) is (E)-4-[1-(furan-2-yl)ethylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[1-(furan-2-yl)ethylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[1-(furan-2-yl)ethylamino]but-2-enoic acid is CC(NC/C=C/C(=O)O)c1ccco1.
What is the InChIKey of (E)-4-[1-(furan-2-yl)ethylamino]but-2-enoic acid?
The InChIKey is SPWBKAATXFAARQ-GORDUTHDSA-N. The full InChI is InChI=1S/C10H13NO3/c1-8(9-4-3-7-14-9)11-6-2-5-10(12)13/h2-5,7-8,11H,6H2,1H3,(H,12,13)/b5-2+.
What are the key properties of (E)-4-[1-(furan-2-yl)ethylamino]but-2-enoic acid?
(E)-4-[1-(furan-2-yl)ethylamino]but-2-enoic acid has a molecular weight of 195.22 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-(furan-2-yl)ethylamino]but-2-enoic acid is sourced from PubChem (CID 103238492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).