1-O-tert-butyl 4-O-methyl 2-butylpiperidine-1,4-dicarboxylate

C16H29NO4 — CID 20664730

IUPAC1-O-tert-butyl 4-O-methyl 2-butylpiperidine-1,4-dicarboxylate
SMILESCCCCC1CC(C(=O)OC)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4/c1-6-7-8-13-11-12(14(18)20-5)9-10-17(13)15(19)21-16(2,3)4/h12-13H,6-11H2,1-5H3
InChIKeyYMNXOBPDJIWFFQ-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.37
Rot. Bonds4

About 1-O-tert-butyl 4-O-methyl 2-butylpiperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-methyl 2-butylpiperidine-1,4-dicarboxylate (PubChem CID 20664730) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 2-butylpiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 2-butylpiperidine-1,4-dicarboxylate
PubChem CID20664730
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Name1-O-tert-butyl 4-O-methyl 2-butylpiperidine-1,4-dicarboxylate
SMILESCCCCC1CC(C(=O)OC)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO4/c1-6-7-8-13-11-12(14(18)20-5)9-10-17(13)15(19)21-16(2,3)4/h12-13H,6-11H2,1-5H3
InChIKeyYMNXOBPDJIWFFQ-UHFFFAOYSA-N
XLogP3.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl 2-butylpiperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 2-butylpiperidine-1,4-dicarboxylate (CID 20664730) is 1-O-tert-butyl 4-O-methyl 2-butylpiperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 2-butylpiperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 2-butylpiperidine-1,4-dicarboxylate is CCCCC1CC(C(=O)OC)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 2-butylpiperidine-1,4-dicarboxylate?
The InChIKey is YMNXOBPDJIWFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-6-7-8-13-11-12(14(18)20-5)9-10-17(13)15(19)21-16(2,3)4/h12-13H,6-11H2,1-5H3.
What are the key properties of 1-O-tert-butyl 4-O-methyl 2-butylpiperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl 2-butylpiperidine-1,4-dicarboxylate has a molecular weight of 299.41 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl 2-butylpiperidine-1,4-dicarboxylate is sourced from PubChem (CID 20664730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).