2-[3-(furan-2-yl)prop-2-enoyl-prop-2-enylamino]acetic acid

C12H13NO4 — CID 79256893

IUPAC2-[3-(furan-2-yl)prop-2-enoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)C=Cc1ccco1
InChIInChI=1S/C12H13NO4/c1-2-7-13(9-12(15)16)11(14)6-5-10-4-3-8-17-10/h2-6,8H,1,7,9H2,(H,15,16)
InChIKeyRABIAVBTXKCFCU-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.39
Rot. Bonds6

About 2-[3-(furan-2-yl)prop-2-enoyl-prop-2-enylamino]acetic acid

2-[3-(furan-2-yl)prop-2-enoyl-prop-2-enylamino]acetic acid (PubChem CID 79256893) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-[3-(furan-2-yl)prop-2-enoyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(furan-2-yl)prop-2-enoyl-prop-2-enylamino]acetic acid
PubChem CID79256893
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-[3-(furan-2-yl)prop-2-enoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)C=Cc1ccco1
InChIInChI=1S/C12H13NO4/c1-2-7-13(9-12(15)16)11(14)6-5-10-4-3-8-17-10/h2-6,8H,1,7,9H2,(H,15,16)
InChIKeyRABIAVBTXKCFCU-UHFFFAOYSA-N
XLogP1.39
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N,N-dibenzyl-3-(furan-2-yl)prop-2-enamide
CID 790450
N-benzyl-N-[2-[benzyl-[3-(furan-2-yl)prop-2-enoyl]amino]ethyl]-3-(furan-2-yl)prop-2-enamide
CID 2920998
3-(furan-2-yl)prop-2-enoic acid
CID 159116571
(E)-3-(furan-2-yl)-N,N-bis(2-methylpropyl)prop-2-enamide
CID 6000305
2-[3-(4-ethylphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid
CID 79262075
2-[3-(furan-2-yl)prop-2-enoyl-(oxan-4-yl)amino]acetic acid
CID 126772951
(E)-3-(furan-2-yl)-N-[2-(N-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino)ethyl]-N-phenylprop-2-enamide
CID 6132853
(E)-3-(furan-2-yl)-N,N-dimethylprop-2-enamide
CID 11480633
2-[3-(3,4-dichlorophenyl)prop-2-enoyl-prop-2-enylamino]acetic acid
CID 79263049
2-[3-(3-methoxyphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid
CID 79263563
methyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]-propylamino]acetate
CID 54941749
N-[2-(dimethylamino)-2-oxoethyl]-3-(furan-2-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 103597968

Frequently Asked Questions

What is the IUPAC name of 2-[3-(furan-2-yl)prop-2-enoyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[3-(furan-2-yl)prop-2-enoyl-prop-2-enylamino]acetic acid (CID 79256893) is 2-[3-(furan-2-yl)prop-2-enoyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[3-(furan-2-yl)prop-2-enoyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[3-(furan-2-yl)prop-2-enoyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)C=Cc1ccco1.
What is the InChIKey of 2-[3-(furan-2-yl)prop-2-enoyl-prop-2-enylamino]acetic acid?
The InChIKey is RABIAVBTXKCFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-2-7-13(9-12(15)16)11(14)6-5-10-4-3-8-17-10/h2-6,8H,1,7,9H2,(H,15,16).
What are the key properties of 2-[3-(furan-2-yl)prop-2-enoyl-prop-2-enylamino]acetic acid?
2-[3-(furan-2-yl)prop-2-enoyl-prop-2-enylamino]acetic acid has a molecular weight of 235.24 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(furan-2-yl)prop-2-enoyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79256893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).