propan-2-yl 4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate

C14H19NO4 — CID 164941807

IUPACpropan-2-yl 4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate
SMILESCC(C)OC(=O)C1CCC(N2C(=O)C=CC2=O)CC1
InChIInChI=1S/C14H19NO4/c1-9(2)19-14(18)10-3-5-11(6-4-10)15-12(16)7-8-13(15)17/h7-11H,3-6H2,1-2H3
InChIKeyCMAWIIUNINAYDS-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.42
Rot. Bonds3

About propan-2-yl 4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate

propan-2-yl 4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate (PubChem CID 164941807) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is propan-2-yl 4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate
PubChem CID164941807
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namepropan-2-yl 4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate
SMILESCC(C)OC(=O)C1CCC(N2C(=O)C=CC2=O)CC1
InChIInChI=1S/C14H19NO4/c1-9(2)19-14(18)10-3-5-11(6-4-10)15-12(16)7-8-13(15)17/h7-11H,3-6H2,1-2H3
InChIKeyCMAWIIUNINAYDS-UHFFFAOYSA-N
XLogP1.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of propan-2-yl 4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate (CID 164941807) is propan-2-yl 4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for propan-2-yl 4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate is CC(C)OC(=O)C1CCC(N2C(=O)C=CC2=O)CC1.
What is the InChIKey of propan-2-yl 4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate?
The InChIKey is CMAWIIUNINAYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9(2)19-14(18)10-3-5-11(6-4-10)15-12(16)7-8-13(15)17/h7-11H,3-6H2,1-2H3.
What are the key properties of propan-2-yl 4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate?
propan-2-yl 4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 164941807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).