(2-hydroxy-5-oxopyrrolidin-1-yl) 2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]acetate

C17H22N2O6 — CID 163421428

IUPAC(2-hydroxy-5-oxopyrrolidin-1-yl) 2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]acetate
SMILESO=C(CC1CCC(CN2C(=O)C=CC2=O)CC1)ON1C(=O)CCC1O
InChIInChI=1S/C17H22N2O6/c20-13-5-6-14(21)18(13)10-12-3-1-11(2-4-12)9-17(24)25-19-15(22)7-8-16(19)23/h5-6,11-12,15,22H,1-4,7-10H2
InChIKeyAITQCTLFZBLMTQ-UHFFFAOYSA-N
MW350.37 g/mol
LogP0.51
Rot. Bonds5

About (2-hydroxy-5-oxopyrrolidin-1-yl) 2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]acetate

(2-hydroxy-5-oxopyrrolidin-1-yl) 2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]acetate (PubChem CID 163421428) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is (2-hydroxy-5-oxopyrrolidin-1-yl) 2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]acetate.

Molecular Properties

Compound Name(2-hydroxy-5-oxopyrrolidin-1-yl) 2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]acetate
PubChem CID163421428
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Name(2-hydroxy-5-oxopyrrolidin-1-yl) 2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]acetate
SMILESO=C(CC1CCC(CN2C(=O)C=CC2=O)CC1)ON1C(=O)CCC1O
InChIInChI=1S/C17H22N2O6/c20-13-5-6-14(21)18(13)10-12-3-1-11(2-4-12)9-17(24)25-19-15(22)7-8-16(19)23/h5-6,11-12,15,22H,1-4,7-10H2
InChIKeyAITQCTLFZBLMTQ-UHFFFAOYSA-N
XLogP0.51
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 50.51
H-Bond Donors ≤ 51
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 (2-hydroxy-5-oxopyrrolidin-1-yl) 2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]acetate?
The IUPAC name of (2-hydroxy-5-oxopyrrolidin-1-yl) 2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]acetate (CID 163421428) is (2-hydroxy-5-oxopyrrolidin-1-yl) 2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]acetate.
What is the SMILES notation for (2-hydroxy-5-oxopyrrolidin-1-yl) 2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]acetate?
The canonical SMILES for (2-hydroxy-5-oxopyrrolidin-1-yl) 2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]acetate is O=C(CC1CCC(CN2C(=O)C=CC2=O)CC1)ON1C(=O)CCC1O.
What is the InChIKey of (2-hydroxy-5-oxopyrrolidin-1-yl) 2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]acetate?
The InChIKey is AITQCTLFZBLMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6/c20-13-5-6-14(21)18(13)10-12-3-1-11(2-4-12)9-17(24)25-19-15(22)7-8-16(19)23/h5-6,11-12,15,22H,1-4,7-10H2.
What are the key properties of (2-hydroxy-5-oxopyrrolidin-1-yl) 2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]acetate?
(2-hydroxy-5-oxopyrrolidin-1-yl) 2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]acetate has a molecular weight of 350.37 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5-oxopyrrolidin-1-yl) 2-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]acetate is sourced from PubChem (CID 163421428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).