3-(2,5-dioxopyrrol-1-yl)propanoyl cyclohexanecarboxylate

C14H17NO5 — CID 170549281

IUPAC3-(2,5-dioxopyrrol-1-yl)propanoyl cyclohexanecarboxylate
SMILESO=C(CCN1C(=O)C=CC1=O)OC(=O)C1CCCCC1
InChIInChI=1S/C14H17NO5/c16-11-6-7-12(17)15(11)9-8-13(18)20-14(19)10-4-2-1-3-5-10/h6-7,10H,1-5,8-9H2
InChIKeyPBOHMLMBGNSTHV-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.95
Rot. Bonds4

About 3-(2,5-dioxopyrrol-1-yl)propanoyl cyclohexanecarboxylate

3-(2,5-dioxopyrrol-1-yl)propanoyl cyclohexanecarboxylate (PubChem CID 170549281) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)propanoyl cyclohexanecarboxylate.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)propanoyl cyclohexanecarboxylate
PubChem CID170549281
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name3-(2,5-dioxopyrrol-1-yl)propanoyl cyclohexanecarboxylate
SMILESO=C(CCN1C(=O)C=CC1=O)OC(=O)C1CCCCC1
InChIInChI=1S/C14H17NO5/c16-11-6-7-12(17)15(11)9-8-13(18)20-14(19)10-4-2-1-3-5-10/h6-7,10H,1-5,8-9H2
InChIKeyPBOHMLMBGNSTHV-UHFFFAOYSA-N
XLogP0.95
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(Maleimidomethyl) cyclo-hexanecarboxylate
CID 21475583
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 22245563
Cyclohexanecarboxylic acid;1-methylpyrrole-2,5-dione
CID 22568349
2-(2,5-Dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 64817617
(4-Oxo-1-prop-2-enoylazetidin-2-yl) cyclohexanecarboxylate
CID 67963805
Methyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 71160018
(1-Methyl-2,5-dioxopyrrol-1-ium-1-yl) cyclohexanecarboxylate
CID 88213401
3-(2,5-Dioxopyrrol-1-yl)propyl 2-methylhexanoate
CID 122493727
(7-Methoxy-7-oxoheptyl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 130462242
Sodium 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 145754916
Tert-butyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 153294354
Iodo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 154687929

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)propanoyl cyclohexanecarboxylate?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)propanoyl cyclohexanecarboxylate (CID 170549281) is 3-(2,5-dioxopyrrol-1-yl)propanoyl cyclohexanecarboxylate.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)propanoyl cyclohexanecarboxylate?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)propanoyl cyclohexanecarboxylate is O=C(CCN1C(=O)C=CC1=O)OC(=O)C1CCCCC1.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)propanoyl cyclohexanecarboxylate?
The InChIKey is PBOHMLMBGNSTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c16-11-6-7-12(17)15(11)9-8-13(18)20-14(19)10-4-2-1-3-5-10/h6-7,10H,1-5,8-9H2.
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)propanoyl cyclohexanecarboxylate?
3-(2,5-dioxopyrrol-1-yl)propanoyl cyclohexanecarboxylate has a molecular weight of 279.29 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)propanoyl cyclohexanecarboxylate is sourced from PubChem (CID 170549281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).