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

C16H20N2O6 — CID 89032700

IUPAC(4-oxobutanoylamino) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESO=CCCC(=O)NOC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C16H20N2O6/c19-9-1-2-13(20)17-24-16(23)12-5-3-11(4-6-12)10-18-14(21)7-8-15(18)22/h7-9,11-12H,1-6,10H2,(H,17,20)
InChIKeyAZSDTBWEJZUNTR-UHFFFAOYSA-N
MW336.34 g/mol
LogP0.27
Rot. Bonds6

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

(4-oxobutanoylamino) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 89032700) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is (4-oxobutanoylamino) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-oxobutanoylamino) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID89032700
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name(4-oxobutanoylamino) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESO=CCCC(=O)NOC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C16H20N2O6/c19-9-1-2-13(20)17-24-16(23)12-5-3-11(4-6-12)10-18-14(21)7-8-15(18)22/h7-9,11-12H,1-6,10H2,(H,17,20)
InChIKeyAZSDTBWEJZUNTR-UHFFFAOYSA-N
XLogP0.27
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (4-oxobutanoylamino) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of (4-oxobutanoylamino) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (CID 89032700) is (4-oxobutanoylamino) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (4-oxobutanoylamino) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for (4-oxobutanoylamino) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is O=CCCC(=O)NOC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of (4-oxobutanoylamino) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is AZSDTBWEJZUNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6/c19-9-1-2-13(20)17-24-16(23)12-5-3-11(4-6-12)10-18-14(21)7-8-15(18)22/h7-9,11-12H,1-6,10H2,(H,17,20).
What are the key properties of (4-oxobutanoylamino) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
(4-oxobutanoylamino) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 336.34 g/mol, XLogP of 0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxobutanoylamino) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 89032700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).