(3-chloro-2,5-dioxopyrrolidin-1-yl) 3-(2-methylprop-2-enoylamino)propanoate

C11H13ClN2O5 — CID 139619227

IUPAC(3-chloro-2,5-dioxopyrrolidin-1-yl) 3-(2-methylprop-2-enoylamino)propanoate
SMILESC=C(C)C(=O)NCCC(=O)ON1C(=O)CC(Cl)C1=O
InChIInChI=1S/C11H13ClN2O5/c1-6(2)10(17)13-4-3-9(16)19-14-8(15)5-7(12)11(14)18/h7H,1,3-5H2,2H3,(H,13,17)
InChIKeySCMMGCGDBSSYBF-UHFFFAOYSA-N
MW288.69 g/mol
LogP-0.11
Rot. Bonds5

About (3-chloro-2,5-dioxopyrrolidin-1-yl) 3-(2-methylprop-2-enoylamino)propanoate

(3-chloro-2,5-dioxopyrrolidin-1-yl) 3-(2-methylprop-2-enoylamino)propanoate (PubChem CID 139619227) has the molecular formula C11H13ClN2O5 and a molecular weight of 288.69 g/mol. Its IUPAC name is (3-chloro-2,5-dioxopyrrolidin-1-yl) 3-(2-methylprop-2-enoylamino)propanoate.

Molecular Properties

Compound Name(3-chloro-2,5-dioxopyrrolidin-1-yl) 3-(2-methylprop-2-enoylamino)propanoate
PubChem CID139619227
Molecular FormulaC11H13ClN2O5
Molecular Weight288.69 g/mol
Exact Mass288.05
IUPAC Name(3-chloro-2,5-dioxopyrrolidin-1-yl) 3-(2-methylprop-2-enoylamino)propanoate
SMILESC=C(C)C(=O)NCCC(=O)ON1C(=O)CC(Cl)C1=O
InChIInChI=1S/C11H13ClN2O5/c1-6(2)10(17)13-4-3-9(16)19-14-8(15)5-7(12)11(14)18/h7H,1,3-5H2,2H3,(H,13,17)
InChIKeySCMMGCGDBSSYBF-UHFFFAOYSA-N
XLogP-0.11
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[2-(2-methylprop-2-enoylamino)ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 168738459
(1,3-dioxoisoindol-2-yl) 3-(2-methylprop-2-enoylamino)propanoate
CID 101388898
(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 5-(2-methylprop-2-enoylamino)pentanoate
CID 90373410
1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-(3-methyl-2,5-dioxopyrrolidin-1-yl) propanedioate
CID 126608619
(2,5-dioxopyrrolidin-1-yl) 3-[2-[1-(2-methylprop-2-enoylamino)propan-2-yloxy]ethoxy]propanoate
CID 170195190
1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 5-(2-methylprop-2-enoylamino)pentanoate
CID 90373535
1-[3-[[6-(acetylamino)-2-(dimethylamino)(613C)hexanoyl](15N)amino]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 162702211
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,5-dioxopyrrolidin-1-yl] acetate
CID 130186959
(3-methyl-2,5-dioxopyrrolidin-1-yl) 3-oxohexanoate
CID 158181411
CID 89330987
CID 89330987
CID 131848855
CID 131848855
2-(2,6-dimethylpiperidin-1-yl)-N-(113C)methylacetamide;(2,5-dioxopyrrolidin-1-yl) acetate;(2,5-dioxopyrrolidin-1-yl) 3-[[2-[2,6-di((113C)methyl)(2,6-13C2,115N)azinan-1-yl]acetyl]amino]propanoate
CID 158005257

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2,5-dioxopyrrolidin-1-yl) 3-(2-methylprop-2-enoylamino)propanoate?
The IUPAC name of (3-chloro-2,5-dioxopyrrolidin-1-yl) 3-(2-methylprop-2-enoylamino)propanoate (CID 139619227) is (3-chloro-2,5-dioxopyrrolidin-1-yl) 3-(2-methylprop-2-enoylamino)propanoate.
What is the SMILES notation for (3-chloro-2,5-dioxopyrrolidin-1-yl) 3-(2-methylprop-2-enoylamino)propanoate?
The canonical SMILES for (3-chloro-2,5-dioxopyrrolidin-1-yl) 3-(2-methylprop-2-enoylamino)propanoate is C=C(C)C(=O)NCCC(=O)ON1C(=O)CC(Cl)C1=O.
What is the InChIKey of (3-chloro-2,5-dioxopyrrolidin-1-yl) 3-(2-methylprop-2-enoylamino)propanoate?
The InChIKey is SCMMGCGDBSSYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O5/c1-6(2)10(17)13-4-3-9(16)19-14-8(15)5-7(12)11(14)18/h7H,1,3-5H2,2H3,(H,13,17).
What are the key properties of (3-chloro-2,5-dioxopyrrolidin-1-yl) 3-(2-methylprop-2-enoylamino)propanoate?
(3-chloro-2,5-dioxopyrrolidin-1-yl) 3-(2-methylprop-2-enoylamino)propanoate has a molecular weight of 288.69 g/mol, XLogP of -0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2,5-dioxopyrrolidin-1-yl) 3-(2-methylprop-2-enoylamino)propanoate is sourced from PubChem (CID 139619227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).