4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

C14H18NO4- — CID 167333129

IUPAC4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCC1=C(C)C(=O)N(CC2CCC(C(=O)[O-])CC2)C1=O
InChIInChI=1S/C14H19NO4/c1-8-9(2)13(17)15(12(8)16)7-10-3-5-11(6-4-10)14(18)19/h10-11H,3-7H2,1-2H3,(H,18,19)/p-1
InChIKeyNERQFKBSYSSGOR-UHFFFAOYSA-M
MW264.30 g/mol
LogP0.25
Rot. Bonds3

About 4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 167333129) has the molecular formula C14H18NO4- and a molecular weight of 264.30 g/mol. Its IUPAC name is 4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID167333129
Molecular FormulaC14H18NO4-
Molecular Weight264.30 g/mol
Exact Mass264.12
IUPAC Name4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCC1=C(C)C(=O)N(CC2CCC(C(=O)[O-])CC2)C1=O
InChIInChI=1S/C14H19NO4/c1-8-9(2)13(17)15(12(8)16)7-10-3-5-11(6-4-10)14(18)19/h10-11H,3-7H2,1-2H3,(H,18,19)/p-1
InChIKeyNERQFKBSYSSGOR-UHFFFAOYSA-M
XLogP0.25
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(N-Maleimidomethyl)cyclohexane-1-carboxylic Acid
CID 11548799
4-(Maleimidoethyl)cyclohexane carboxylic acid
CID 54129126
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 22245563
4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydrochloride
CID 24763399
3-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 63266718
Methyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 71160018
Mal(3-Me)-AMCHC
CID 79525055
4-[(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 79525738
Acetyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 117627756
4-[(2,5-Dioxopyrrol-1-yl)methyl]-1-methylcyclohexane-1-carboxylic acid
CID 122518917
Methyl 4-[[acetyl(propanoyl)amino]methyl]cyclohexane-1-carboxylate
CID 123644813
(7-Methoxy-7-oxoheptyl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 130462242

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of 4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (CID 167333129) is 4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for 4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for 4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is CC1=C(C)C(=O)N(CC2CCC(C(=O)[O-])CC2)C1=O.
What is the InChIKey of 4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is NERQFKBSYSSGOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19NO4/c1-8-9(2)13(17)15(12(8)16)7-10-3-5-11(6-4-10)14(18)19/h10-11H,3-7H2,1-2H3,(H,18,19)/p-1.
What are the key properties of 4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 264.30 g/mol, XLogP of 0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 167333129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).