1-O-butyl 2-O-tetradecyl piperidine-1,2-dicarboxylate

C25H47NO4 — CID 91728540

IUPAC1-O-butyl 2-O-tetradecyl piperidine-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1CCCCN1C(=O)OCCCC
InChIInChI=1S/C25H47NO4/c1-3-5-7-8-9-10-11-12-13-14-15-18-22-29-24(27)23-19-16-17-20-26(23)25(28)30-21-6-4-2/h23H,3-22H2,1-2H3
InChIKeyQADLBKSQOWXOAU-UHFFFAOYSA-N
MW425.65 g/mol
LogP7.02
Rot. Bonds17

About 1-O-butyl 2-O-tetradecyl piperidine-1,2-dicarboxylate

1-O-butyl 2-O-tetradecyl piperidine-1,2-dicarboxylate (PubChem CID 91728540) has the molecular formula C25H47NO4 and a molecular weight of 425.65 g/mol. Its IUPAC name is 1-O-butyl 2-O-tetradecyl piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-butyl 2-O-tetradecyl piperidine-1,2-dicarboxylate
PubChem CID91728540
Molecular FormulaC25H47NO4
Molecular Weight425.65 g/mol
Exact Mass425.35
IUPAC Name1-O-butyl 2-O-tetradecyl piperidine-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1CCCCN1C(=O)OCCCC
InChIInChI=1S/C25H47NO4/c1-3-5-7-8-9-10-11-12-13-14-15-18-22-29-24(27)23-19-16-17-20-26(23)25(28)30-21-6-4-2/h23H,3-22H2,1-2H3
InChIKeyQADLBKSQOWXOAU-UHFFFAOYSA-N
XLogP7.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.65
LogP ≤ 57.02
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

2-O-octyl 1-O-propyl piperidine-1,2-dicarboxylate
CID 91725615
1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate
CID 6424636
1-O-(2-methoxyethyl) 2-O-octadecyl pyrrolidine-1,2-dicarboxylate
CID 91725946
1-O-prop-2-ynyl 2-O-undecyl piperidine-1,2-dicarboxylate
CID 91724316
2-O-decyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate
CID 91724315
2-O-pentyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate
CID 91724311
2-O-hexyl 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20836886
1-O-(2-methylpropyl) 2-O-octadecyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20837289
2-O-dodecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate
CID 6424623
2-O-octyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate
CID 6424266
(2R)-1-butoxycarbonylpiperidine-2-carboxylic acid
CID 70196600
2-O-butyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 67523029

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 2-O-tetradecyl piperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-butyl 2-O-tetradecyl piperidine-1,2-dicarboxylate (CID 91728540) is 1-O-butyl 2-O-tetradecyl piperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-butyl 2-O-tetradecyl piperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-butyl 2-O-tetradecyl piperidine-1,2-dicarboxylate is CCCCCCCCCCCCCCOC(=O)C1CCCCN1C(=O)OCCCC.
What is the InChIKey of 1-O-butyl 2-O-tetradecyl piperidine-1,2-dicarboxylate?
The InChIKey is QADLBKSQOWXOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47NO4/c1-3-5-7-8-9-10-11-12-13-14-15-18-22-29-24(27)23-19-16-17-20-26(23)25(28)30-21-6-4-2/h23H,3-22H2,1-2H3.
What are the key properties of 1-O-butyl 2-O-tetradecyl piperidine-1,2-dicarboxylate?
1-O-butyl 2-O-tetradecyl piperidine-1,2-dicarboxylate has a molecular weight of 425.65 g/mol, XLogP of 7.02, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 2-O-tetradecyl piperidine-1,2-dicarboxylate is sourced from PubChem (CID 91728540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).