1-O-butyl 2-O-methyl 4-(piperidine-4-carbonyl)piperazine-1,2-dicarboxylate

C17H29N3O5 — CID 154943098

IUPAC1-O-butyl 2-O-methyl 4-(piperidine-4-carbonyl)piperazine-1,2-dicarboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)C2CCNCC2)CC1C(=O)OC
InChIInChI=1S/C17H29N3O5/c1-3-4-11-25-17(23)20-10-9-19(12-14(20)16(22)24-2)15(21)13-5-7-18-8-6-13/h13-14,18H,3-12H2,1-2H3
InChIKeyQDSCQJVKWLUGGF-UHFFFAOYSA-N
MW355.44 g/mol
LogP0.61
Rot. Bonds5

About 1-O-butyl 2-O-methyl 4-(piperidine-4-carbonyl)piperazine-1,2-dicarboxylate

1-O-butyl 2-O-methyl 4-(piperidine-4-carbonyl)piperazine-1,2-dicarboxylate (PubChem CID 154943098) has the molecular formula C17H29N3O5 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-O-butyl 2-O-methyl 4-(piperidine-4-carbonyl)piperazine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 2-O-methyl 4-(piperidine-4-carbonyl)piperazine-1,2-dicarboxylate
PubChem CID154943098
Molecular FormulaC17H29N3O5
Molecular Weight355.44 g/mol
Exact Mass355.21
IUPAC Name1-O-butyl 2-O-methyl 4-(piperidine-4-carbonyl)piperazine-1,2-dicarboxylate
SMILESCCCCOC(=O)N1CCN(C(=O)C2CCNCC2)CC1C(=O)OC
InChIInChI=1S/C17H29N3O5/c1-3-4-11-25-17(23)20-10-9-19(12-14(20)16(22)24-2)15(21)13-5-7-18-8-6-13/h13-14,18H,3-12H2,1-2H3
InChIKeyQDSCQJVKWLUGGF-UHFFFAOYSA-N
XLogP0.61
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-O-butyl 2-O-methyl 4-(piperidine-4-carbonyl)piperazine-1,2-dicarboxylate?
The IUPAC name of 1-O-butyl 2-O-methyl 4-(piperidine-4-carbonyl)piperazine-1,2-dicarboxylate (CID 154943098) is 1-O-butyl 2-O-methyl 4-(piperidine-4-carbonyl)piperazine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-butyl 2-O-methyl 4-(piperidine-4-carbonyl)piperazine-1,2-dicarboxylate?
The canonical SMILES for 1-O-butyl 2-O-methyl 4-(piperidine-4-carbonyl)piperazine-1,2-dicarboxylate is CCCCOC(=O)N1CCN(C(=O)C2CCNCC2)CC1C(=O)OC.
What is the InChIKey of 1-O-butyl 2-O-methyl 4-(piperidine-4-carbonyl)piperazine-1,2-dicarboxylate?
The InChIKey is QDSCQJVKWLUGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O5/c1-3-4-11-25-17(23)20-10-9-19(12-14(20)16(22)24-2)15(21)13-5-7-18-8-6-13/h13-14,18H,3-12H2,1-2H3.
What are the key properties of 1-O-butyl 2-O-methyl 4-(piperidine-4-carbonyl)piperazine-1,2-dicarboxylate?
1-O-butyl 2-O-methyl 4-(piperidine-4-carbonyl)piperazine-1,2-dicarboxylate has a molecular weight of 355.44 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 2-O-methyl 4-(piperidine-4-carbonyl)piperazine-1,2-dicarboxylate is sourced from PubChem (CID 154943098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).