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

C16H22N2O8 — CID 90373535

IUPAC1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 5-(2-methylprop-2-enoylamino)pentanoate
SMILESC=C(C)C(=O)NCCCCC(=O)OC(C)OC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C16H22N2O8/c1-10(2)15(22)17-9-5-4-6-14(21)24-11(3)25-16(23)26-18-12(19)7-8-13(18)20/h11H,1,4-9H2,2-3H3,(H,17,22)
InChIKeyMHRHXDWDNGRPGS-UHFFFAOYSA-N
MW370.36 g/mol
LogP0.96
Rot. Bonds9

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

1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 5-(2-methylprop-2-enoylamino)pentanoate (PubChem CID 90373535) has the molecular formula C16H22N2O8 and a molecular weight of 370.36 g/mol. Its IUPAC name is 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 5-(2-methylprop-2-enoylamino)pentanoate.

Molecular Properties

Compound Name1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 5-(2-methylprop-2-enoylamino)pentanoate
PubChem CID90373535
Molecular FormulaC16H22N2O8
Molecular Weight370.36 g/mol
Exact Mass370.14
IUPAC Name1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 5-(2-methylprop-2-enoylamino)pentanoate
SMILESC=C(C)C(=O)NCCCCC(=O)OC(C)OC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C16H22N2O8/c1-10(2)15(22)17-9-5-4-6-14(21)24-11(3)25-16(23)26-18-12(19)7-8-13(18)20/h11H,1,4-9H2,2-3H3,(H,17,22)
InChIKeyMHRHXDWDNGRPGS-UHFFFAOYSA-N
XLogP0.96
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 50.96
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

(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 5-(2-methylprop-2-enoylamino)pentanoate
CID 90373410
bis[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] butanedioate
CID 140651778
(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 6-[4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutanoylamino]hexanoate
CID 90373596
(2,5-dioxopyrrolidin-1-yl) 5-(2-methoxyethoxycarbonylamino)pentanoate
CID 59112809
(2,5-dioxopyrrolidin-1-yl) 6-[[4-acetamido-5-(2-hydroxyethylamino)-5-oxopentanoyl]amino]hexanoate
CID 89119031
propan-2-yl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate
CID 59532979
[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-phenylmethyl] 6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoate
CID 90373545
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
(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
propan-2-yl 7-(2-methylprop-2-enoylamino)-4-oxoheptanoate
CID 58298969
bis(1-methoxycarbonyloxyethyl) nonanedioate
CID 91318095

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 5-(2-methylprop-2-enoylamino)pentanoate?
The IUPAC name of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 5-(2-methylprop-2-enoylamino)pentanoate (CID 90373535) is 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 5-(2-methylprop-2-enoylamino)pentanoate.
What is the SMILES notation for 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 5-(2-methylprop-2-enoylamino)pentanoate?
The canonical SMILES for 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 5-(2-methylprop-2-enoylamino)pentanoate is C=C(C)C(=O)NCCCCC(=O)OC(C)OC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 5-(2-methylprop-2-enoylamino)pentanoate?
The InChIKey is MHRHXDWDNGRPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O8/c1-10(2)15(22)17-9-5-4-6-14(21)24-11(3)25-16(23)26-18-12(19)7-8-13(18)20/h11H,1,4-9H2,2-3H3,(H,17,22).
What are the key properties of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 5-(2-methylprop-2-enoylamino)pentanoate?
1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 5-(2-methylprop-2-enoylamino)pentanoate has a molecular weight of 370.36 g/mol, XLogP of 0.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 5-(2-methylprop-2-enoylamino)pentanoate is sourced from PubChem (CID 90373535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).