4-acetyloxy-4-but-3-enyl-2-tert-butylpiperidine-1-carboxylic acid

C16H27NO4 — CID 90419164

IUPAC4-acetyloxy-4-but-3-enyl-2-tert-butylpiperidine-1-carboxylic acid
SMILESC=CCCC1(OC(C)=O)CCN(C(=O)O)C(C(C)(C)C)C1
InChIInChI=1S/C16H27NO4/c1-6-7-8-16(21-12(2)18)9-10-17(14(19)20)13(11-16)15(3,4)5/h6,13H,1,7-11H2,2-5H3,(H,19,20)
InChIKeyCPAAREMBTYWWIR-UHFFFAOYSA-N
MW297.39 g/mol
LogP3.44
Rot. Bonds4

About 4-acetyloxy-4-but-3-enyl-2-tert-butylpiperidine-1-carboxylic acid

4-acetyloxy-4-but-3-enyl-2-tert-butylpiperidine-1-carboxylic acid (PubChem CID 90419164) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is 4-acetyloxy-4-but-3-enyl-2-tert-butylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-acetyloxy-4-but-3-enyl-2-tert-butylpiperidine-1-carboxylic acid
PubChem CID90419164
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name4-acetyloxy-4-but-3-enyl-2-tert-butylpiperidine-1-carboxylic acid
SMILESC=CCCC1(OC(C)=O)CCN(C(=O)O)C(C(C)(C)C)C1
InChIInChI=1S/C16H27NO4/c1-6-7-8-16(21-12(2)18)9-10-17(14(19)20)13(11-16)15(3,4)5/h6,13H,1,7-11H2,2-5H3,(H,19,20)
InChIKeyCPAAREMBTYWWIR-UHFFFAOYSA-N
XLogP3.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetyloxy-4-but-3-enyl-2-tert-butylpiperidine-1-carboxylic acid?
The IUPAC name of 4-acetyloxy-4-but-3-enyl-2-tert-butylpiperidine-1-carboxylic acid (CID 90419164) is 4-acetyloxy-4-but-3-enyl-2-tert-butylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-acetyloxy-4-but-3-enyl-2-tert-butylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-acetyloxy-4-but-3-enyl-2-tert-butylpiperidine-1-carboxylic acid is C=CCCC1(OC(C)=O)CCN(C(=O)O)C(C(C)(C)C)C1.
What is the InChIKey of 4-acetyloxy-4-but-3-enyl-2-tert-butylpiperidine-1-carboxylic acid?
The InChIKey is CPAAREMBTYWWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-6-7-8-16(21-12(2)18)9-10-17(14(19)20)13(11-16)15(3,4)5/h6,13H,1,7-11H2,2-5H3,(H,19,20).
What are the key properties of 4-acetyloxy-4-but-3-enyl-2-tert-butylpiperidine-1-carboxylic acid?
4-acetyloxy-4-but-3-enyl-2-tert-butylpiperidine-1-carboxylic acid has a molecular weight of 297.39 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxy-4-but-3-enyl-2-tert-butylpiperidine-1-carboxylic acid is sourced from PubChem (CID 90419164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).