(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 5-(2-methylprop-2-enoylamino)pentanoate

C15H20N2O8 — CID 90373410

IUPAC(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 5-(2-methylprop-2-enoylamino)pentanoate
SMILESC=C(C)C(=O)NCCCCC(=O)OCOC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C15H20N2O8/c1-10(2)14(21)16-8-4-3-5-13(20)23-9-24-15(22)25-17-11(18)6-7-12(17)19/h1,3-9H2,2H3,(H,16,21)
InChIKeyMEXOUWRRVDIQTB-UHFFFAOYSA-N
MW356.33 g/mol
LogP0.57
Rot. Bonds9

About (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 5-(2-methylprop-2-enoylamino)pentanoate

(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 5-(2-methylprop-2-enoylamino)pentanoate (PubChem CID 90373410) has the molecular formula C15H20N2O8 and a molecular weight of 356.33 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 5-(2-methylprop-2-enoylamino)pentanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 5-(2-methylprop-2-enoylamino)pentanoate
PubChem CID90373410
Molecular FormulaC15H20N2O8
Molecular Weight356.33 g/mol
Exact Mass356.12
IUPAC Name(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 5-(2-methylprop-2-enoylamino)pentanoate
SMILESC=C(C)C(=O)NCCCCC(=O)OCOC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C15H20N2O8/c1-10(2)14(21)16-8-4-3-5-13(20)23-9-24-15(22)25-17-11(18)6-7-12(17)19/h1,3-9H2,2H3,(H,16,21)
InChIKeyMEXOUWRRVDIQTB-UHFFFAOYSA-N
XLogP0.57
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 5-(2-methylprop-2-enoylamino)pentanoate
CID 90373535
(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoate
CID 78324260
(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 4-[(2-methylprop-2-enoylamino)methyl]cyclohexane-1-carboxylate
CID 90373404
(2,5-dioxopyrrolidin-1-yl) 5-(2-methoxyethoxycarbonylamino)pentanoate
CID 59112809
4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] 1-O-(methylcarbamoyloxymethyl) butanedioate
CID 118982470
2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 2-methylprop-2-enoate
CID 102051298
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
5-(2-aminoethylamino)pentylcarbamoyloxymethyl acetate;N'-(2-aminoethyl)pentane-1,5-diamine;(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl acetate
CID 159005446
(2,5-dioxopyrrolidin-1-yl) 17-[[20-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]amino]-11,20-dioxoicosanoyl]amino]-10-oxoheptadecanoate
CID 157110629
2-oxobutyl 5-(2-methylprop-2-enoylamino)pentanoate
CID 88894719
(2,5-dioxopyrrolidin-1-yl) 6-oxoheptanoate;ethane
CID 156842096
(2,5-dioxopyrrolidin-1-yl) 8-oxononanoate
CID 88976208

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 5-(2-methylprop-2-enoylamino)pentanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 5-(2-methylprop-2-enoylamino)pentanoate (CID 90373410) is (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 5-(2-methylprop-2-enoylamino)pentanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 5-(2-methylprop-2-enoylamino)pentanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 5-(2-methylprop-2-enoylamino)pentanoate is C=C(C)C(=O)NCCCCC(=O)OCOC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 5-(2-methylprop-2-enoylamino)pentanoate?
The InChIKey is MEXOUWRRVDIQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O8/c1-10(2)14(21)16-8-4-3-5-13(20)23-9-24-15(22)25-17-11(18)6-7-12(17)19/h1,3-9H2,2H3,(H,16,21).
What are the key properties of (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 5-(2-methylprop-2-enoylamino)pentanoate?
(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 5-(2-methylprop-2-enoylamino)pentanoate has a molecular weight of 356.33 g/mol, XLogP of 0.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 5-(2-methylprop-2-enoylamino)pentanoate is sourced from PubChem (CID 90373410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).