1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

C19H22N2O9 — CID 78323335

IUPAC1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCC(OC(=O)ON1C(=O)CCC1=O)OC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C19H22N2O9/c1-11(29-19(27)30-21-16(24)8-9-17(21)25)28-18(26)13-4-2-12(3-5-13)10-20-14(22)6-7-15(20)23/h6-7,11-13H,2-5,8-10H2,1H3
InChIKeyTVJMNAUJAXMBRJ-UHFFFAOYSA-N
MW422.39 g/mol
LogP0.82
Rot. Bonds6

About 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 78323335) has the molecular formula C19H22N2O9 and a molecular weight of 422.39 g/mol. Its IUPAC name is 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID78323335
Molecular FormulaC19H22N2O9
Molecular Weight422.39 g/mol
Exact Mass422.13
IUPAC Name1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCC(OC(=O)ON1C(=O)CCC1=O)OC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C19H22N2O9/c1-11(29-19(27)30-21-16(24)8-9-17(21)25)28-18(26)13-4-2-12(3-5-13)10-20-14(22)6-7-15(20)23/h6-7,11-13H,2-5,8-10H2,1H3
InChIKeyTVJMNAUJAXMBRJ-UHFFFAOYSA-N
XLogP0.82
TPSA136.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (CID 78323335) is 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is CC(OC(=O)ON1C(=O)CCC1=O)OC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is TVJMNAUJAXMBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O9/c1-11(29-19(27)30-21-16(24)8-9-17(21)25)28-18(26)13-4-2-12(3-5-13)10-20-14(22)6-7-15(20)23/h6-7,11-13H,2-5,8-10H2,1H3.
What are the key properties of 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 422.39 g/mol, XLogP of 0.82, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 78323335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).