1-O-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate

C13H23NO4 — CID 67068549

IUPAC1-O-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate
SMILESCCCCOC(=O)N1CCC(C)C(C(=O)OC)C1
InChIInChI=1S/C13H23NO4/c1-4-5-8-18-13(16)14-7-6-10(2)11(9-14)12(15)17-3/h10-11H,4-9H2,1-3H3
InChIKeyURUDFBKGSDTNNA-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.05
Rot. Bonds4

About 1-O-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate

1-O-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate (PubChem CID 67068549) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-O-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate
PubChem CID67068549
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name1-O-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate
SMILESCCCCOC(=O)N1CCC(C)C(C(=O)OC)C1
InChIInChI=1S/C13H23NO4/c1-4-5-8-18-13(16)14-7-6-10(2)11(9-14)12(15)17-3/h10-11H,4-9H2,1-3H3
InChIKeyURUDFBKGSDTNNA-UHFFFAOYSA-N
XLogP2.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-(ethylamino)pyrrolidine-1-carboxylate
CID 69158445
butyl 4-amino-3-methoxypiperidine-1-carboxylate
CID 137371260
butyl 4-(cyclopropylamino)piperidine-1-carboxylate
CID 151751894
butyl 3-(methylamino)piperidine-1-carboxylate
CID 175723002
butyl 4-bromopiperidine-1-carboxylate
CID 21219163
butyl aziridine-1-carboxylate
CID 12641
butyl 5-methyl-1,4-diazepane-1-carboxylate
CID 82241789
butyl 3-aminoazetidine-1-carboxylate
CID 68600726
butyl (3S)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 95473768
3-O-butyl 1-O-tert-butyl (3S)-pyrrolidine-1,3-dicarboxylate
CID 71154758
1-O-butyl 2-O-methyl 3-methoxypyrrolidine-1,2-dicarboxylate
CID 126673748
butyl 4-(2,2-dimethylpropanoylamino)piperidine-1-carboxylate
CID 108563148

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate (CID 67068549) is 1-O-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate is CCCCOC(=O)N1CCC(C)C(C(=O)OC)C1.
What is the InChIKey of 1-O-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate?
The InChIKey is URUDFBKGSDTNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-4-5-8-18-13(16)14-7-6-10(2)11(9-14)12(15)17-3/h10-11H,4-9H2,1-3H3.
What are the key properties of 1-O-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate?
1-O-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate has a molecular weight of 257.33 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 3-O-methyl 4-methylpiperidine-1,3-dicarboxylate is sourced from PubChem (CID 67068549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).