4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid

C14H14N2O5 — CID 76937693

IUPAC4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NC(=O)NCC1Cc2ccccc2O1
InChIInChI=1S/C14H14N2O5/c17-12(5-6-13(18)19)16-14(20)15-8-10-7-9-3-1-2-4-11(9)21-10/h1-6,10H,7-8H2,(H,18,19)(H2,15,16,17,20)
InChIKeyMCGIGPMZTDWJDU-UHFFFAOYSA-N
MW290.27 g/mol
LogP0.46
Rot. Bonds4

About 4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid

4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid (PubChem CID 76937693) has the molecular formula C14H14N2O5 and a molecular weight of 290.27 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid
PubChem CID76937693
Molecular FormulaC14H14N2O5
Molecular Weight290.27 g/mol
Exact Mass290.09
IUPAC Name4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NC(=O)NCC1Cc2ccccc2O1
InChIInChI=1S/C14H14N2O5/c17-12(5-6-13(18)19)16-14(20)15-8-10-7-9-3-1-2-4-11(9)21-10/h1-6,10H,7-8H2,(H,18,19)(H2,15,16,17,20)
InChIKeyMCGIGPMZTDWJDU-UHFFFAOYSA-N
XLogP0.46
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-oxopropanoic acid
CID 62229922
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)prop-2-enamide
CID 61003696
(2S)-4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-2-hydroxybutanoic acid
CID 107839616
1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]urea
CID 97016982
4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-2-hydroxybutanoic acid
CID 107839615
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,2-diphenylacetamide
CID 71897392
(2R)-2-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-hydroxybutanoic acid
CID 107827468
(E)-4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-oxobut-2-enoic acid
CID 51680372
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3,3-diphenylpropanamide
CID 55613114
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111104043
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-hydroxypentanamide
CID 79210222
N-[2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)ethyl]benzamide
CID 19065269

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid (CID 76937693) is 4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)NC(=O)NCC1Cc2ccccc2O1.
What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid?
The InChIKey is MCGIGPMZTDWJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c17-12(5-6-13(18)19)16-14(20)15-8-10-7-9-3-1-2-4-11(9)21-10/h1-6,10H,7-8H2,(H,18,19)(H2,15,16,17,20).
What are the key properties of 4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid?
4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid has a molecular weight of 290.27 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzofuran-2-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 76937693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).