(2,5-dioxopyrrolidin-1-yl) 4-[(4-oxo-8-oxa-2-azabicyclo[5.1.0]oct-5-en-2-yl)methyl]cyclohexane-1-carboxylate

C18H22N2O6 — CID 170070330

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[(4-oxo-8-oxa-2-azabicyclo[5.1.0]oct-5-en-2-yl)methyl]cyclohexane-1-carboxylate
SMILESO=C1C=CC2OC2N(CC2CCC(C(=O)ON3C(=O)CCC3=O)CC2)C1
InChIInChI=1S/C18H22N2O6/c21-13-5-6-14-17(25-14)19(10-13)9-11-1-3-12(4-2-11)18(24)26-20-15(22)7-8-16(20)23/h5-6,11-12,14,17H,1-4,7-10H2
InChIKeyVVVKUBCEOCOJID-UHFFFAOYSA-N
MW362.38 g/mol
LogP0.57
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 4-[(4-oxo-8-oxa-2-azabicyclo[5.1.0]oct-5-en-2-yl)methyl]cyclohexane-1-carboxylate

(2,5-dioxopyrrolidin-1-yl) 4-[(4-oxo-8-oxa-2-azabicyclo[5.1.0]oct-5-en-2-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 170070330) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[(4-oxo-8-oxa-2-azabicyclo[5.1.0]oct-5-en-2-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[(4-oxo-8-oxa-2-azabicyclo[5.1.0]oct-5-en-2-yl)methyl]cyclohexane-1-carboxylate
PubChem CID170070330
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[(4-oxo-8-oxa-2-azabicyclo[5.1.0]oct-5-en-2-yl)methyl]cyclohexane-1-carboxylate
SMILESO=C1C=CC2OC2N(CC2CCC(C(=O)ON3C(=O)CCC3=O)CC2)C1
InChIInChI=1S/C18H22N2O6/c21-13-5-6-14-17(25-14)19(10-13)9-11-1-3-12(4-2-11)18(24)26-20-15(22)7-8-16(20)23/h5-6,11-12,14,17H,1-4,7-10H2
InChIKeyVVVKUBCEOCOJID-UHFFFAOYSA-N
XLogP0.57
TPSA96.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 4-[(4-oxo-8-oxa-2-azabicyclo[5.1.0]oct-5-en-2-yl)methyl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[(4-oxo-8-oxa-2-azabicyclo[5.1.0]oct-5-en-2-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[(4-oxo-8-oxa-2-azabicyclo[5.1.0]oct-5-en-2-yl)methyl]cyclohexane-1-carboxylate (CID 170070330) is (2,5-dioxopyrrolidin-1-yl) 4-[(4-oxo-8-oxa-2-azabicyclo[5.1.0]oct-5-en-2-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[(4-oxo-8-oxa-2-azabicyclo[5.1.0]oct-5-en-2-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[(4-oxo-8-oxa-2-azabicyclo[5.1.0]oct-5-en-2-yl)methyl]cyclohexane-1-carboxylate is O=C1C=CC2OC2N(CC2CCC(C(=O)ON3C(=O)CCC3=O)CC2)C1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[(4-oxo-8-oxa-2-azabicyclo[5.1.0]oct-5-en-2-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is VVVKUBCEOCOJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6/c21-13-5-6-14-17(25-14)19(10-13)9-11-1-3-12(4-2-11)18(24)26-20-15(22)7-8-16(20)23/h5-6,11-12,14,17H,1-4,7-10H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[(4-oxo-8-oxa-2-azabicyclo[5.1.0]oct-5-en-2-yl)methyl]cyclohexane-1-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 4-[(4-oxo-8-oxa-2-azabicyclo[5.1.0]oct-5-en-2-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 362.38 g/mol, XLogP of 0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[(4-oxo-8-oxa-2-azabicyclo[5.1.0]oct-5-en-2-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 170070330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).