tert-butyl 4-(2,2,3-trimethylbut-3-enoylamino)piperidine-1-carboxylate

C17H30N2O3 — CID 126819529

IUPACtert-butyl 4-(2,2,3-trimethylbut-3-enoylamino)piperidine-1-carboxylate
SMILESC=C(C)C(C)(C)C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H30N2O3/c1-12(2)17(6,7)14(20)18-13-8-10-19(11-9-13)15(21)22-16(3,4)5/h13H,1,8-11H2,2-7H3,(H,18,20)
InChIKeyXSPBXURLMJMNQF-UHFFFAOYSA-N
MW310.44 g/mol
LogP3.10
Rot. Bonds3

About tert-butyl 4-(2,2,3-trimethylbut-3-enoylamino)piperidine-1-carboxylate

tert-butyl 4-(2,2,3-trimethylbut-3-enoylamino)piperidine-1-carboxylate (PubChem CID 126819529) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is tert-butyl 4-(2,2,3-trimethylbut-3-enoylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,2,3-trimethylbut-3-enoylamino)piperidine-1-carboxylate
PubChem CID126819529
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Nametert-butyl 4-(2,2,3-trimethylbut-3-enoylamino)piperidine-1-carboxylate
SMILESC=C(C)C(C)(C)C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H30N2O3/c1-12(2)17(6,7)14(20)18-13-8-10-19(11-9-13)15(21)22-16(3,4)5/h13H,1,8-11H2,2-7H3,(H,18,20)
InChIKeyXSPBXURLMJMNQF-UHFFFAOYSA-N
XLogP3.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 171505314
tert-butyl 4-(azetidine-1-carbonylamino)piperidine-1-carboxylate
CID 71940585
tert-butyl 4-(pyrrolidine-1-carbonylamino)piperidine-1-carboxylate
CID 53255659
tert-butyl 4-[(2-nitroacetyl)amino]piperidine-1-carboxylate
CID 108814591
tert-butyl 4-(ethenylcarbamoylamino)piperidine-1-carboxylate
CID 108909382
tert-butyl 4-[(1-acetamidocyclopropanecarbonyl)amino]piperidine-1-carboxylate
CID 155233863
tert-butyl 4-[(1-methylpiperidin-4-yl)amino]piperidine-1-carboxylate
CID 43652189
tert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate;hydrochloride
CID 56965527
tert-butyl 4-[[2-(thietan-3-yl)acetyl]amino]piperidine-1-carboxylate
CID 126824092
tert-butyl 4-[[(1S)-1-cyclopropylethoxy]carbonylamino]piperidine-1-carboxylate
CID 129418730
tert-butyl 4-[(1-methylcyclobutanecarbonyl)amino]piperidine-1-carboxylate
CID 126454930
tert-butyl 4-hydroxypiperidine-1-carboxylate;2-methylprop-2-enoic acid
CID 122652546

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,2,3-trimethylbut-3-enoylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,2,3-trimethylbut-3-enoylamino)piperidine-1-carboxylate (CID 126819529) is tert-butyl 4-(2,2,3-trimethylbut-3-enoylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,2,3-trimethylbut-3-enoylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,2,3-trimethylbut-3-enoylamino)piperidine-1-carboxylate is C=C(C)C(C)(C)C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(2,2,3-trimethylbut-3-enoylamino)piperidine-1-carboxylate?
The InChIKey is XSPBXURLMJMNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-12(2)17(6,7)14(20)18-13-8-10-19(11-9-13)15(21)22-16(3,4)5/h13H,1,8-11H2,2-7H3,(H,18,20).
What are the key properties of tert-butyl 4-(2,2,3-trimethylbut-3-enoylamino)piperidine-1-carboxylate?
tert-butyl 4-(2,2,3-trimethylbut-3-enoylamino)piperidine-1-carboxylate has a molecular weight of 310.44 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,2,3-trimethylbut-3-enoylamino)piperidine-1-carboxylate is sourced from PubChem (CID 126819529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).