methyl 1-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-methylcyclohexane-1-carboxylate

C20H24N2O5 — CID 55808955

IUPACmethyl 1-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)CCC(C)CC1
InChIInChI=1S/C20H24N2O5/c1-13-9-11-20(12-10-13,19(26)27-2)21-18(25)14-3-5-15(6-4-14)22-16(23)7-8-17(22)24/h3-6,13H,7-12H2,1-2H3,(H,21,25)
InChIKeyKWQFJUXKBBLRFJ-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.19
Rot. Bonds4

About methyl 1-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-methylcyclohexane-1-carboxylate

methyl 1-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-methylcyclohexane-1-carboxylate (PubChem CID 55808955) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is methyl 1-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-methylcyclohexane-1-carboxylate
PubChem CID55808955
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Namemethyl 1-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)CCC(C)CC1
InChIInChI=1S/C20H24N2O5/c1-13-9-11-20(12-10-13,19(26)27-2)21-18(25)14-3-5-15(6-4-14)22-16(23)7-8-17(22)24/h3-6,13H,7-12H2,1-2H3,(H,21,25)
InChIKeyKWQFJUXKBBLRFJ-UHFFFAOYSA-N
XLogP2.19
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-methylcyclohexane-1-carboxylate (CID 55808955) is methyl 1-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-methylcyclohexane-1-carboxylate is COC(=O)C1(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)CCC(C)CC1.
What is the InChIKey of methyl 1-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-methylcyclohexane-1-carboxylate?
The InChIKey is KWQFJUXKBBLRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-13-9-11-20(12-10-13,19(26)27-2)21-18(25)14-3-5-15(6-4-14)22-16(23)7-8-17(22)24/h3-6,13H,7-12H2,1-2H3,(H,21,25).
What are the key properties of methyl 1-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-methylcyclohexane-1-carboxylate?
methyl 1-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-methylcyclohexane-1-carboxylate has a molecular weight of 372.42 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 55808955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).