(E)-4-(2-carbamoyloxan-4-yl)oxy-4-oxobut-2-enoic acid

C10H13NO6 — CID 69012356

IUPAC(E)-4-(2-carbamoyloxan-4-yl)oxy-4-oxobut-2-enoic acid
SMILESNC(=O)C1CC(OC(=O)/C=C/C(=O)O)CCO1
InChIInChI=1S/C10H13NO6/c11-10(15)7-5-6(3-4-16-7)17-9(14)2-1-8(12)13/h1-2,6-7H,3-5H2,(H2,11,15)(H,12,13)/b2-1+
InChIKeyZPACOQWTZLHUKN-OWOJBTEDSA-N
MW243.21 g/mol
LogP-0.80
Rot. Bonds4

About (E)-4-(2-carbamoyloxan-4-yl)oxy-4-oxobut-2-enoic acid

(E)-4-(2-carbamoyloxan-4-yl)oxy-4-oxobut-2-enoic acid (PubChem CID 69012356) has the molecular formula C10H13NO6 and a molecular weight of 243.21 g/mol. Its IUPAC name is (E)-4-(2-carbamoyloxan-4-yl)oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-carbamoyloxan-4-yl)oxy-4-oxobut-2-enoic acid
PubChem CID69012356
Molecular FormulaC10H13NO6
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Name(E)-4-(2-carbamoyloxan-4-yl)oxy-4-oxobut-2-enoic acid
SMILESNC(=O)C1CC(OC(=O)/C=C/C(=O)O)CCO1
InChIInChI=1S/C10H13NO6/c11-10(15)7-5-6(3-4-16-7)17-9(14)2-1-8(12)13/h1-2,6-7H,3-5H2,(H2,11,15)(H,12,13)/b2-1+
InChIKeyZPACOQWTZLHUKN-OWOJBTEDSA-N
XLogP-0.80
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-4-(2-carbamoyloxan-4-yl)oxy-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-(3,5-dimethylcyclohexyl)oxy-4-oxobut-2-enoic acid
CID 68942605
(Z)-4-[[(6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid
CID 144610402
cyclohexyl (E)-4-amino-4-oxobut-2-enoate
CID 132966691
4-oxo-4-(oxolan-2-ylmethoxy)but-2-enoic acid
CID 2827336
4-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid
CID 158266402
(E)-4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid
CID 122693426
4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-oxobut-2-enoic acid
CID 161009348
4-(4-aminophenyl)oxane-2-carboxamide
CID 118979691
6-methoxy-1,4-oxazocane-2-carboxamide
CID 171841038
benzene;oxane-2-carboxamide
CID 159532576
(E)-4-oxo-4-(2-oxooxepan-3-yl)oxybut-2-enoic acid
CID 167364873
bis(oxolan-2-yl) (E)-but-2-enedioate
CID 70212564

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-carbamoyloxan-4-yl)oxy-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(2-carbamoyloxan-4-yl)oxy-4-oxobut-2-enoic acid (CID 69012356) is (E)-4-(2-carbamoyloxan-4-yl)oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2-carbamoyloxan-4-yl)oxy-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(2-carbamoyloxan-4-yl)oxy-4-oxobut-2-enoic acid is NC(=O)C1CC(OC(=O)/C=C/C(=O)O)CCO1.
What is the InChIKey of (E)-4-(2-carbamoyloxan-4-yl)oxy-4-oxobut-2-enoic acid?
The InChIKey is ZPACOQWTZLHUKN-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H13NO6/c11-10(15)7-5-6(3-4-16-7)17-9(14)2-1-8(12)13/h1-2,6-7H,3-5H2,(H2,11,15)(H,12,13)/b2-1+.
What are the key properties of (E)-4-(2-carbamoyloxan-4-yl)oxy-4-oxobut-2-enoic acid?
(E)-4-(2-carbamoyloxan-4-yl)oxy-4-oxobut-2-enoic acid has a molecular weight of 243.21 g/mol, XLogP of -0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-carbamoyloxan-4-yl)oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 69012356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).