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

C17H20N2O6 — CID 88533865

IUPAC(3-methyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCC1CC(=O)N(OC(=O)C2CCC(CN3C(=O)C=CC3=O)CC2)C1=O
InChIInChI=1S/C17H20N2O6/c1-10-8-15(22)19(16(10)23)25-17(24)12-4-2-11(3-5-12)9-18-13(20)6-7-14(18)21/h6-7,10-12H,2-5,8-9H2,1H3
InChIKeyRWXCITWAVDTWFF-UHFFFAOYSA-N
MW348.36 g/mol
LogP0.57
Rot. Bonds4

About (3-methyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

(3-methyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 88533865) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is (3-methyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3-methyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID88533865
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name(3-methyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCC1CC(=O)N(OC(=O)C2CCC(CN3C(=O)C=CC3=O)CC2)C1=O
InChIInChI=1S/C17H20N2O6/c1-10-8-15(22)19(16(10)23)25-17(24)12-4-2-11(3-5-12)9-18-13(20)6-7-14(18)21/h6-7,10-12H,2-5,8-9H2,1H3
InChIKeyRWXCITWAVDTWFF-UHFFFAOYSA-N
XLogP0.57
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of (3-methyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (CID 88533865) is (3-methyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (3-methyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for (3-methyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is CC1CC(=O)N(OC(=O)C2CCC(CN3C(=O)C=CC3=O)CC2)C1=O.
What is the InChIKey of (3-methyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is RWXCITWAVDTWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-10-8-15(22)19(16(10)23)25-17(24)12-4-2-11(3-5-12)9-18-13(20)6-7-14(18)21/h6-7,10-12H,2-5,8-9H2,1H3.
What are the key properties of (3-methyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
(3-methyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 348.36 g/mol, XLogP of 0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 88533865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).