butyl 4-(3-methylimidazole-4-carbonyl)piperidine-1-carboxylate

C15H23N3O3 — CID 90101863

IUPACbutyl 4-(3-methylimidazole-4-carbonyl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(C(=O)c2cncn2C)CC1
InChIInChI=1S/C15H23N3O3/c1-3-4-9-21-15(20)18-7-5-12(6-8-18)14(19)13-10-16-11-17(13)2/h10-12H,3-9H2,1-2H3
InChIKeyBUXKJQJIQHHDLB-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.25
Rot. Bonds5

About butyl 4-(3-methylimidazole-4-carbonyl)piperidine-1-carboxylate

butyl 4-(3-methylimidazole-4-carbonyl)piperidine-1-carboxylate (PubChem CID 90101863) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is butyl 4-(3-methylimidazole-4-carbonyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(3-methylimidazole-4-carbonyl)piperidine-1-carboxylate
PubChem CID90101863
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Namebutyl 4-(3-methylimidazole-4-carbonyl)piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(C(=O)c2cncn2C)CC1
InChIInChI=1S/C15H23N3O3/c1-3-4-9-21-15(20)18-7-5-12(6-8-18)14(19)13-10-16-11-17(13)2/h10-12H,3-9H2,1-2H3
InChIKeyBUXKJQJIQHHDLB-UHFFFAOYSA-N
XLogP2.25
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-(3-methylimidazole-4-carbonyl)piperidine-1-carboxylate?
The IUPAC name of butyl 4-(3-methylimidazole-4-carbonyl)piperidine-1-carboxylate (CID 90101863) is butyl 4-(3-methylimidazole-4-carbonyl)piperidine-1-carboxylate.
What is the SMILES notation for butyl 4-(3-methylimidazole-4-carbonyl)piperidine-1-carboxylate?
The canonical SMILES for butyl 4-(3-methylimidazole-4-carbonyl)piperidine-1-carboxylate is CCCCOC(=O)N1CCC(C(=O)c2cncn2C)CC1.
What is the InChIKey of butyl 4-(3-methylimidazole-4-carbonyl)piperidine-1-carboxylate?
The InChIKey is BUXKJQJIQHHDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-3-4-9-21-15(20)18-7-5-12(6-8-18)14(19)13-10-16-11-17(13)2/h10-12H,3-9H2,1-2H3.
What are the key properties of butyl 4-(3-methylimidazole-4-carbonyl)piperidine-1-carboxylate?
butyl 4-(3-methylimidazole-4-carbonyl)piperidine-1-carboxylate has a molecular weight of 293.37 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(3-methylimidazole-4-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 90101863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).