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

C16H23NO4 — CID 153294354

IUPACtert-butyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C16H23NO4/c1-16(2,3)21-15(20)12-6-4-11(5-7-12)10-17-13(18)8-9-14(17)19/h8-9,11-12H,4-7,10H2,1-3H3
InChIKeyGQAIZGTUJFPUQV-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.06
Rot. Bonds3

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

tert-butyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 153294354) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is tert-butyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID153294354
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Nametert-butyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C16H23NO4/c1-16(2,3)21-15(20)12-6-4-11(5-7-12)10-17-13(18)8-9-14(17)19/h8-9,11-12H,4-7,10H2,1-3H3
InChIKeyGQAIZGTUJFPUQV-UHFFFAOYSA-N
XLogP2.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.06
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 tert-butyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (CID 153294354) is tert-butyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of tert-butyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is GQAIZGTUJFPUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(2,3)21-15(20)12-6-4-11(5-7-12)10-17-13(18)8-9-14(17)19/h8-9,11-12H,4-7,10H2,1-3H3.
What are the key properties of tert-butyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
tert-butyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 293.36 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 153294354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).