methyl 5-[benzyl(ethyl)carbamoyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

C20H25NO5 — CID 6501551

IUPACmethyl 5-[benzyl(ethyl)carbamoyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
SMILESCCN(Cc1ccccc1)C(=O)C1C(=O)CC(C)(C)C(C(=O)OC)C1=O
InChIInChI=1S/C20H25NO5/c1-5-21(12-13-9-7-6-8-10-13)18(24)15-14(22)11-20(2,3)16(17(15)23)19(25)26-4/h6-10,15-16H,5,11-12H2,1-4H3
InChIKeyFRVHIMILJVKLLT-UHFFFAOYSA-N
MW359.42 g/mol
LogP2.01
Rot. Bonds5

About methyl 5-[benzyl(ethyl)carbamoyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

methyl 5-[benzyl(ethyl)carbamoyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate (PubChem CID 6501551) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is methyl 5-[benzyl(ethyl)carbamoyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-[benzyl(ethyl)carbamoyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
PubChem CID6501551
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Namemethyl 5-[benzyl(ethyl)carbamoyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
SMILESCCN(Cc1ccccc1)C(=O)C1C(=O)CC(C)(C)C(C(=O)OC)C1=O
InChIInChI=1S/C20H25NO5/c1-5-21(12-13-9-7-6-8-10-13)18(24)15-14(22)11-20(2,3)16(17(15)23)19(25)26-4/h6-10,15-16H,5,11-12H2,1-4H3
InChIKeyFRVHIMILJVKLLT-UHFFFAOYSA-N
XLogP2.01
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[benzyl(ethyl)carbamoyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate?
The IUPAC name of methyl 5-[benzyl(ethyl)carbamoyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate (CID 6501551) is methyl 5-[benzyl(ethyl)carbamoyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 5-[benzyl(ethyl)carbamoyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 5-[benzyl(ethyl)carbamoyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate is CCN(Cc1ccccc1)C(=O)C1C(=O)CC(C)(C)C(C(=O)OC)C1=O.
What is the InChIKey of methyl 5-[benzyl(ethyl)carbamoyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate?
The InChIKey is FRVHIMILJVKLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5/c1-5-21(12-13-9-7-6-8-10-13)18(24)15-14(22)11-20(2,3)16(17(15)23)19(25)26-4/h6-10,15-16H,5,11-12H2,1-4H3.
What are the key properties of methyl 5-[benzyl(ethyl)carbamoyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate?
methyl 5-[benzyl(ethyl)carbamoyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate has a molecular weight of 359.42 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[benzyl(ethyl)carbamoyl]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 6501551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).