(E)-4-[[(3S)-1-(2,6-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[(2S)-oxolan-2-yl]methyl]amino]-4-oxobut-2-enoic acid

C19H18Cl2N2O6 — CID 40922378

IUPAC(E)-4-[[(3S)-1-(2,6-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[(2S)-oxolan-2-yl]methyl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N(C[C@@H]1CCCO1)[C@H]1CC(=O)N(c2c(Cl)cccc2Cl)C1=O
InChIInChI=1S/C19H18Cl2N2O6/c20-12-4-1-5-13(21)18(12)23-16(25)9-14(19(23)28)22(10-11-3-2-8-29-11)15(24)6-7-17(26)27/h1,4-7,11,14H,2-3,8-10H2,(H,26,27)/b7-6+/t11-,14-/m0/s1
InChIKeyCSEXFXUVFPQNRI-MEQIJJHFSA-N
MW441.27 g/mol
LogP2.27
Rot. Bonds6

About (E)-4-[[(3S)-1-(2,6-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[(2S)-oxolan-2-yl]methyl]amino]-4-oxobut-2-enoic acid

(E)-4-[[(3S)-1-(2,6-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[(2S)-oxolan-2-yl]methyl]amino]-4-oxobut-2-enoic acid (PubChem CID 40922378) has the molecular formula C19H18Cl2N2O6 and a molecular weight of 441.27 g/mol. Its IUPAC name is (E)-4-[[(3S)-1-(2,6-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[(2S)-oxolan-2-yl]methyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(3S)-1-(2,6-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[(2S)-oxolan-2-yl]methyl]amino]-4-oxobut-2-enoic acid
PubChem CID40922378
Molecular FormulaC19H18Cl2N2O6
Molecular Weight441.27 g/mol
Exact Mass440.05
IUPAC Name(E)-4-[[(3S)-1-(2,6-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[(2S)-oxolan-2-yl]methyl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N(C[C@@H]1CCCO1)[C@H]1CC(=O)N(c2c(Cl)cccc2Cl)C1=O
InChIInChI=1S/C19H18Cl2N2O6/c20-12-4-1-5-13(21)18(12)23-16(25)9-14(19(23)28)22(10-11-3-2-8-29-11)15(24)6-7-17(26)27/h1,4-7,11,14H,2-3,8-10H2,(H,26,27)/b7-6+/t11-,14-/m0/s1
InChIKeyCSEXFXUVFPQNRI-MEQIJJHFSA-N
XLogP2.27
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.27
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-4-[[(3S)-1-(2,6-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[(2S)-oxolan-2-yl]methyl]amino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 23745254
N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 23860686
[4-[2,5-dioxo-3-[oxolan-2-ylmethyl-(2-phenylacetyl)amino]pyrrolidin-1-yl]phenyl] acetate
CID 23971005
4-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid
CID 3109141
(E)-4-oxo-4-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]but-2-enoic acid
CID 60953299
N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide
CID 23943123
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 23802087
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-2-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 23916588
ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-(oxolan-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23832196
N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 23970910
(3R)-N-benzyl-1-methyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide
CID 94641042
2-chloro-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 19120008

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(3S)-1-(2,6-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[(2S)-oxolan-2-yl]methyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[(3S)-1-(2,6-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[(2S)-oxolan-2-yl]methyl]amino]-4-oxobut-2-enoic acid (CID 40922378) is (E)-4-[[(3S)-1-(2,6-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[(2S)-oxolan-2-yl]methyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[(3S)-1-(2,6-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[(2S)-oxolan-2-yl]methyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[(3S)-1-(2,6-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[(2S)-oxolan-2-yl]methyl]amino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N(C[C@@H]1CCCO1)[C@H]1CC(=O)N(c2c(Cl)cccc2Cl)C1=O.
What is the InChIKey of (E)-4-[[(3S)-1-(2,6-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[(2S)-oxolan-2-yl]methyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is CSEXFXUVFPQNRI-MEQIJJHFSA-N. The full InChI is InChI=1S/C19H18Cl2N2O6/c20-12-4-1-5-13(21)18(12)23-16(25)9-14(19(23)28)22(10-11-3-2-8-29-11)15(24)6-7-17(26)27/h1,4-7,11,14H,2-3,8-10H2,(H,26,27)/b7-6+/t11-,14-/m0/s1.
What are the key properties of (E)-4-[[(3S)-1-(2,6-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[(2S)-oxolan-2-yl]methyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[(3S)-1-(2,6-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[(2S)-oxolan-2-yl]methyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 441.27 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(3S)-1-(2,6-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[(2S)-oxolan-2-yl]methyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 40922378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).