(E)-4-[furan-2-ylmethyl(methyl)amino]-4-oxobut-2-enoic acid

C10H11NO4 — CID 39242195

IUPAC(E)-4-[furan-2-ylmethyl(methyl)amino]-4-oxobut-2-enoic acid
SMILESCN(Cc1ccco1)C(=O)/C=C/C(=O)O
InChIInChI=1S/C10H11NO4/c1-11(7-8-3-2-6-15-8)9(12)4-5-10(13)14/h2-6H,7H2,1H3,(H,13,14)/b5-4+
InChIKeyCOKMFRAYOXGOHR-SNAWJCMRSA-N
MW209.20 g/mol
LogP0.88
Rot. Bonds4

About (E)-4-[furan-2-ylmethyl(methyl)amino]-4-oxobut-2-enoic acid

(E)-4-[furan-2-ylmethyl(methyl)amino]-4-oxobut-2-enoic acid (PubChem CID 39242195) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is (E)-4-[furan-2-ylmethyl(methyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[furan-2-ylmethyl(methyl)amino]-4-oxobut-2-enoic acid
PubChem CID39242195
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name(E)-4-[furan-2-ylmethyl(methyl)amino]-4-oxobut-2-enoic acid
SMILESCN(Cc1ccco1)C(=O)/C=C/C(=O)O
InChIInChI=1S/C10H11NO4/c1-11(7-8-3-2-6-15-8)9(12)4-5-10(13)14/h2-6H,7H2,1H3,(H,13,14)/b5-4+
InChIKeyCOKMFRAYOXGOHR-SNAWJCMRSA-N
XLogP0.88
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-[furan-2-ylmethyl(methyl)amino]-4-oxobut-2-enoic acid
CID 91989672
(E)-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-4-oxobut-2-enoic acid
CID 82238971
N-(furan-2-ylmethyl)-N-methyl-2-(methylamino)acetamide
CID 43396056
N-(furan-2-ylmethyl)-N,3-dimethylbutanamide
CID 58845598
(Z)-N-(furan-2-ylmethyl)-N,2-dimethylpent-2-enamide
CID 51077874
methyl N-(furan-2-ylmethyl)-N-methylcarbamate
CID 2755161
5-[furan-2-ylmethyl(methyl)amino]-3-methyl-5-oxopentanoic acid
CID 62966065
3-[4-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908318
3-(furan-2-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide
CID 102603432
2-[[furan-2-ylmethyl(methyl)carbamoyl]-propan-2-ylamino]acetic acid
CID 61198284
(2R)-2-chloro-N-(furan-2-ylmethyl)-N-methylpropanamide
CID 42554709
5-bromo-N-(furan-2-ylmethyl)-N-methylpentanamide
CID 107908125

Frequently Asked Questions

What is the IUPAC name of (E)-4-[furan-2-ylmethyl(methyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[furan-2-ylmethyl(methyl)amino]-4-oxobut-2-enoic acid (CID 39242195) is (E)-4-[furan-2-ylmethyl(methyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[furan-2-ylmethyl(methyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[furan-2-ylmethyl(methyl)amino]-4-oxobut-2-enoic acid is CN(Cc1ccco1)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[furan-2-ylmethyl(methyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is COKMFRAYOXGOHR-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H11NO4/c1-11(7-8-3-2-6-15-8)9(12)4-5-10(13)14/h2-6H,7H2,1H3,(H,13,14)/b5-4+.
What are the key properties of (E)-4-[furan-2-ylmethyl(methyl)amino]-4-oxobut-2-enoic acid?
(E)-4-[furan-2-ylmethyl(methyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 209.20 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[furan-2-ylmethyl(methyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 39242195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).