1-O-[butanoyl(formyl)amino] 3-O-(2,5-dioxopyrrolidin-1-yl) cyclobutane-1,3-dicarboxylate

C15H18N2O8 — CID 146640529

IUPAC1-O-[butanoyl(formyl)amino] 3-O-(2,5-dioxopyrrolidin-1-yl) cyclobutane-1,3-dicarboxylate
SMILESCCCC(=O)N(C=O)OC(=O)C1CC(C(=O)ON2C(=O)CCC2=O)C1
InChIInChI=1S/C15H18N2O8/c1-2-3-11(19)16(8-18)24-14(22)9-6-10(7-9)15(23)25-17-12(20)4-5-13(17)21/h8-10H,2-7H2,1H3
InChIKeySGWQHNVSJIEPLR-UHFFFAOYSA-N
MW354.32 g/mol
LogP-0.14
Rot. Bonds6

About 1-O-[butanoyl(formyl)amino] 3-O-(2,5-dioxopyrrolidin-1-yl) cyclobutane-1,3-dicarboxylate

1-O-[butanoyl(formyl)amino] 3-O-(2,5-dioxopyrrolidin-1-yl) cyclobutane-1,3-dicarboxylate (PubChem CID 146640529) has the molecular formula C15H18N2O8 and a molecular weight of 354.32 g/mol. Its IUPAC name is 1-O-[butanoyl(formyl)amino] 3-O-(2,5-dioxopyrrolidin-1-yl) cyclobutane-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-[butanoyl(formyl)amino] 3-O-(2,5-dioxopyrrolidin-1-yl) cyclobutane-1,3-dicarboxylate
PubChem CID146640529
Molecular FormulaC15H18N2O8
Molecular Weight354.32 g/mol
Exact Mass354.11
IUPAC Name1-O-[butanoyl(formyl)amino] 3-O-(2,5-dioxopyrrolidin-1-yl) cyclobutane-1,3-dicarboxylate
SMILESCCCC(=O)N(C=O)OC(=O)C1CC(C(=O)ON2C(=O)CCC2=O)C1
InChIInChI=1S/C15H18N2O8/c1-2-3-11(19)16(8-18)24-14(22)9-6-10(7-9)15(23)25-17-12(20)4-5-13(17)21/h8-10H,2-7H2,1H3
InChIKeySGWQHNVSJIEPLR-UHFFFAOYSA-N
XLogP-0.14
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[butanoyl(formyl)amino] (2,5-dioxopyrrolidin-1-yl) carbonate
CID 129310243
N-formyl-N-methoxybutanamide
CID 89360816
cyclopentane;(2,5-dioxopyrrolidin-1-yl) cyclopentanecarboxylate;iron
CID 133112729
(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;ethane
CID 143724509
(2,5-dioxopyrrolidin-1-yl) propanoate
CID 171533530
(2,5-dioxopyrrolidin-1-yl) 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 794147
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
bis(2,5-dioxopyrrolidin-1-yl) 4,7-dioxodecanedioate
CID 87362127
[butanoyl(formyl)amino] 4-(methylamino)butanoate
CID 155461543
(2-oxo-5-sulfanylidenepyrrolidin-1-yl) butanoate
CID 141124175
(2,5-dioxopyrrolidin-1-yl) 3-ethoxypropanoate;methane
CID 158347666
1-O-(2,5-dioxopyrrolidin-1-yl) 11-O-[methyl(4-oxobutanoyl)amino] undecanedioate
CID 126540985

Frequently Asked Questions

What is the IUPAC name of 1-O-[butanoyl(formyl)amino] 3-O-(2,5-dioxopyrrolidin-1-yl) cyclobutane-1,3-dicarboxylate?
The IUPAC name of 1-O-[butanoyl(formyl)amino] 3-O-(2,5-dioxopyrrolidin-1-yl) cyclobutane-1,3-dicarboxylate (CID 146640529) is 1-O-[butanoyl(formyl)amino] 3-O-(2,5-dioxopyrrolidin-1-yl) cyclobutane-1,3-dicarboxylate.
What is the SMILES notation for 1-O-[butanoyl(formyl)amino] 3-O-(2,5-dioxopyrrolidin-1-yl) cyclobutane-1,3-dicarboxylate?
The canonical SMILES for 1-O-[butanoyl(formyl)amino] 3-O-(2,5-dioxopyrrolidin-1-yl) cyclobutane-1,3-dicarboxylate is CCCC(=O)N(C=O)OC(=O)C1CC(C(=O)ON2C(=O)CCC2=O)C1.
What is the InChIKey of 1-O-[butanoyl(formyl)amino] 3-O-(2,5-dioxopyrrolidin-1-yl) cyclobutane-1,3-dicarboxylate?
The InChIKey is SGWQHNVSJIEPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O8/c1-2-3-11(19)16(8-18)24-14(22)9-6-10(7-9)15(23)25-17-12(20)4-5-13(17)21/h8-10H,2-7H2,1H3.
What are the key properties of 1-O-[butanoyl(formyl)amino] 3-O-(2,5-dioxopyrrolidin-1-yl) cyclobutane-1,3-dicarboxylate?
1-O-[butanoyl(formyl)amino] 3-O-(2,5-dioxopyrrolidin-1-yl) cyclobutane-1,3-dicarboxylate has a molecular weight of 354.32 g/mol, XLogP of -0.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[butanoyl(formyl)amino] 3-O-(2,5-dioxopyrrolidin-1-yl) cyclobutane-1,3-dicarboxylate is sourced from PubChem (CID 146640529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).