methyl 2-methyl-1-[3-(3-methylimidazol-4-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylate

C16H23N3O3 — CID 166280054

IUPACmethyl 2-methyl-1-[3-(3-methylimidazol-4-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)N2CCCC(c3cncn3C)C2)CC1C
InChIInChI=1S/C16H23N3O3/c1-11-7-16(11,15(21)22-3)14(20)19-6-4-5-12(9-19)13-8-17-10-18(13)2/h8,10-12H,4-7,9H2,1-3H3
InChIKeyRBJMVVJALYPREM-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.33
Rot. Bonds3

About methyl 2-methyl-1-[3-(3-methylimidazol-4-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylate

methyl 2-methyl-1-[3-(3-methylimidazol-4-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylate (PubChem CID 166280054) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is methyl 2-methyl-1-[3-(3-methylimidazol-4-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-1-[3-(3-methylimidazol-4-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylate
PubChem CID166280054
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Namemethyl 2-methyl-1-[3-(3-methylimidazol-4-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)N2CCCC(c3cncn3C)C2)CC1C
InChIInChI=1S/C16H23N3O3/c1-11-7-16(11,15(21)22-3)14(20)19-6-4-5-12(9-19)13-8-17-10-18(13)2/h8,10-12H,4-7,9H2,1-3H3
InChIKeyRBJMVVJALYPREM-UHFFFAOYSA-N
XLogP1.33
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.33
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 2-methyl-1-[3-(3-methylimidazol-4-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 2-methyl-1-[3-(3-methylimidazol-4-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylate (CID 166280054) is methyl 2-methyl-1-[3-(3-methylimidazol-4-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-methyl-1-[3-(3-methylimidazol-4-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-methyl-1-[3-(3-methylimidazol-4-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylate is COC(=O)C1(C(=O)N2CCCC(c3cncn3C)C2)CC1C.
What is the InChIKey of methyl 2-methyl-1-[3-(3-methylimidazol-4-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylate?
The InChIKey is RBJMVVJALYPREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-11-7-16(11,15(21)22-3)14(20)19-6-4-5-12(9-19)13-8-17-10-18(13)2/h8,10-12H,4-7,9H2,1-3H3.
What are the key properties of methyl 2-methyl-1-[3-(3-methylimidazol-4-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylate?
methyl 2-methyl-1-[3-(3-methylimidazol-4-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylate has a molecular weight of 305.38 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-1-[3-(3-methylimidazol-4-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 166280054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).