tert-butyl 4-[1-(tert-butylamino)-1-oxohex-5-en-2-yl]piperidine-1-carboxylate

C20H36N2O3 — CID 166949572

IUPACtert-butyl 4-[1-(tert-butylamino)-1-oxohex-5-en-2-yl]piperidine-1-carboxylate
SMILESC=CCCC(C(=O)NC(C)(C)C)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H36N2O3/c1-8-9-10-16(17(23)21-19(2,3)4)15-11-13-22(14-12-15)18(24)25-20(5,6)7/h8,15-16H,1,9-14H2,2-7H3,(H,21,23)
InChIKeyIYWKUJYWPRWHSD-UHFFFAOYSA-N
MW352.52 g/mol
LogP4.13
Rot. Bonds5

About tert-butyl 4-[1-(tert-butylamino)-1-oxohex-5-en-2-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(tert-butylamino)-1-oxohex-5-en-2-yl]piperidine-1-carboxylate (PubChem CID 166949572) has the molecular formula C20H36N2O3 and a molecular weight of 352.52 g/mol. Its IUPAC name is tert-butyl 4-[1-(tert-butylamino)-1-oxohex-5-en-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(tert-butylamino)-1-oxohex-5-en-2-yl]piperidine-1-carboxylate
PubChem CID166949572
Molecular FormulaC20H36N2O3
Molecular Weight352.52 g/mol
Exact Mass352.27
IUPAC Nametert-butyl 4-[1-(tert-butylamino)-1-oxohex-5-en-2-yl]piperidine-1-carboxylate
SMILESC=CCCC(C(=O)NC(C)(C)C)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H36N2O3/c1-8-9-10-16(17(23)21-19(2,3)4)15-11-13-22(14-12-15)18(24)25-20(5,6)7/h8,15-16H,1,9-14H2,2-7H3,(H,21,23)
InChIKeyIYWKUJYWPRWHSD-UHFFFAOYSA-N
XLogP4.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.13
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 tert-butyl 4-[1-(tert-butylamino)-1-oxohex-5-en-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(tert-butylamino)-1-oxohex-5-en-2-yl]piperidine-1-carboxylate (CID 166949572) is tert-butyl 4-[1-(tert-butylamino)-1-oxohex-5-en-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(tert-butylamino)-1-oxohex-5-en-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(tert-butylamino)-1-oxohex-5-en-2-yl]piperidine-1-carboxylate is C=CCCC(C(=O)NC(C)(C)C)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-(tert-butylamino)-1-oxohex-5-en-2-yl]piperidine-1-carboxylate?
The InChIKey is IYWKUJYWPRWHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O3/c1-8-9-10-16(17(23)21-19(2,3)4)15-11-13-22(14-12-15)18(24)25-20(5,6)7/h8,15-16H,1,9-14H2,2-7H3,(H,21,23).
What are the key properties of tert-butyl 4-[1-(tert-butylamino)-1-oxohex-5-en-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(tert-butylamino)-1-oxohex-5-en-2-yl]piperidine-1-carboxylate has a molecular weight of 352.52 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(tert-butylamino)-1-oxohex-5-en-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166949572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).