methyl 3-[3-(dimethylamino)-3-oxopropyl]-2-methylimidazole-4-carboxylate

C11H17N3O3 — CID 65170904

IUPACmethyl 3-[3-(dimethylamino)-3-oxopropyl]-2-methylimidazole-4-carboxylate
SMILESCOC(=O)c1cnc(C)n1CCC(=O)N(C)C
InChIInChI=1S/C11H17N3O3/c1-8-12-7-9(11(16)17-4)14(8)6-5-10(15)13(2)3/h7H,5-6H2,1-4H3
InChIKeyDEOBPCYMYFTCND-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.46
Rot. Bonds4

About methyl 3-[3-(dimethylamino)-3-oxopropyl]-2-methylimidazole-4-carboxylate

methyl 3-[3-(dimethylamino)-3-oxopropyl]-2-methylimidazole-4-carboxylate (PubChem CID 65170904) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is methyl 3-[3-(dimethylamino)-3-oxopropyl]-2-methylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(dimethylamino)-3-oxopropyl]-2-methylimidazole-4-carboxylate
PubChem CID65170904
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Namemethyl 3-[3-(dimethylamino)-3-oxopropyl]-2-methylimidazole-4-carboxylate
SMILESCOC(=O)c1cnc(C)n1CCC(=O)N(C)C
InChIInChI=1S/C11H17N3O3/c1-8-12-7-9(11(16)17-4)14(8)6-5-10(15)13(2)3/h7H,5-6H2,1-4H3
InChIKeyDEOBPCYMYFTCND-UHFFFAOYSA-N
XLogP0.46
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(dimethylamino)-3-oxopropyl]-2-methylimidazole-4-carboxylate?
The IUPAC name of methyl 3-[3-(dimethylamino)-3-oxopropyl]-2-methylimidazole-4-carboxylate (CID 65170904) is methyl 3-[3-(dimethylamino)-3-oxopropyl]-2-methylimidazole-4-carboxylate.
What is the SMILES notation for methyl 3-[3-(dimethylamino)-3-oxopropyl]-2-methylimidazole-4-carboxylate?
The canonical SMILES for methyl 3-[3-(dimethylamino)-3-oxopropyl]-2-methylimidazole-4-carboxylate is COC(=O)c1cnc(C)n1CCC(=O)N(C)C.
What is the InChIKey of methyl 3-[3-(dimethylamino)-3-oxopropyl]-2-methylimidazole-4-carboxylate?
The InChIKey is DEOBPCYMYFTCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-8-12-7-9(11(16)17-4)14(8)6-5-10(15)13(2)3/h7H,5-6H2,1-4H3.
What are the key properties of methyl 3-[3-(dimethylamino)-3-oxopropyl]-2-methylimidazole-4-carboxylate?
methyl 3-[3-(dimethylamino)-3-oxopropyl]-2-methylimidazole-4-carboxylate has a molecular weight of 239.27 g/mol, XLogP of 0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(dimethylamino)-3-oxopropyl]-2-methylimidazole-4-carboxylate is sourced from PubChem (CID 65170904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).