tert-butyl 4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidine-1-carboxylate;4-(3,3-dimethylbut-1-ynyl)piperidin-4-ol

C27H46N2O4 — CID 170609123

IUPACtert-butyl 4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidine-1-carboxylate;4-(3,3-dimethylbut-1-ynyl)piperidin-4-ol
SMILESCC(C)(C)C#CC1(O)CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)C#CC1(O)CCNCC1
InChIInChI=1S/C16H27NO3.C11H19NO/c1-14(2,3)7-8-16(19)9-11-17(12-10-16)13(18)20-15(4,5)6;1-10(2,3)4-5-11(13)6-8-12-9-7-11/h19H,9-12H2,1-6H3;12-13H,6-9H2,1-3H3
InChIKeyQIUQXDMUUMIQCW-UHFFFAOYSA-N
MW462.68 g/mol
LogP3.95
Rot. Bonds

About tert-butyl 4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidine-1-carboxylate;4-(3,3-dimethylbut-1-ynyl)piperidin-4-ol

tert-butyl 4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidine-1-carboxylate;4-(3,3-dimethylbut-1-ynyl)piperidin-4-ol (PubChem CID 170609123) has the molecular formula C27H46N2O4 and a molecular weight of 462.68 g/mol. Its IUPAC name is tert-butyl 4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidine-1-carboxylate;4-(3,3-dimethylbut-1-ynyl)piperidin-4-ol.

Molecular Properties

Compound Nametert-butyl 4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidine-1-carboxylate;4-(3,3-dimethylbut-1-ynyl)piperidin-4-ol
PubChem CID170609123
Molecular FormulaC27H46N2O4
Molecular Weight462.68 g/mol
Exact Mass462.35
IUPAC Nametert-butyl 4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidine-1-carboxylate;4-(3,3-dimethylbut-1-ynyl)piperidin-4-ol
SMILESCC(C)(C)C#CC1(O)CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)C#CC1(O)CCNCC1
InChIInChI=1S/C16H27NO3.C11H19NO/c1-14(2,3)7-8-16(19)9-11-17(12-10-16)13(18)20-15(4,5)6;1-10(2,3)4-5-11(13)6-8-12-9-7-11/h19H,9-12H2,1-6H3;12-13H,6-9H2,1-3H3
InChIKeyQIUQXDMUUMIQCW-UHFFFAOYSA-N
XLogP3.95
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.68
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidine-1-carboxylate;4-(3,3-dimethylbut-1-ynyl)piperidin-4-ol with MolForge

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Related Compounds

tert-butyl 4-[2-(4-hydroxypiperidin-4-yl)ethynyl]piperidine-1-carboxylate
CID 170903383
1-[4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidin-1-yl]ethanone
CID 156630164
tert-butyl 4,4-bis(hydroxymethyl)piperidine-1-carboxylate;[4-(hydroxymethyl)piperidin-4-yl]methanol
CID 161037215
tert-butyl 4-hydroxy-4-(2-trimethylsilylethynyl)piperidine-1-carboxylate;cobalt;formaldehyde
CID 173291389
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate;N,4-dimethylpiperidine-4-carboxamide;dihydrochloride
CID 159762933
tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;ethane
CID 168901437
tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939891
tert-butyl 4-hydroxy-4-(piperidin-4-ylmethyl)piperidine-1-carboxylate
CID 168999917
tert-butyl 5-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 82379509

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidine-1-carboxylate;4-(3,3-dimethylbut-1-ynyl)piperidin-4-ol?
The IUPAC name of tert-butyl 4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidine-1-carboxylate;4-(3,3-dimethylbut-1-ynyl)piperidin-4-ol (CID 170609123) is tert-butyl 4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidine-1-carboxylate;4-(3,3-dimethylbut-1-ynyl)piperidin-4-ol.
What is the SMILES notation for tert-butyl 4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidine-1-carboxylate;4-(3,3-dimethylbut-1-ynyl)piperidin-4-ol?
The canonical SMILES for tert-butyl 4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidine-1-carboxylate;4-(3,3-dimethylbut-1-ynyl)piperidin-4-ol is CC(C)(C)C#CC1(O)CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)C#CC1(O)CCNCC1.
What is the InChIKey of tert-butyl 4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidine-1-carboxylate;4-(3,3-dimethylbut-1-ynyl)piperidin-4-ol?
The InChIKey is QIUQXDMUUMIQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3.C11H19NO/c1-14(2,3)7-8-16(19)9-11-17(12-10-16)13(18)20-15(4,5)6;1-10(2,3)4-5-11(13)6-8-12-9-7-11/h19H,9-12H2,1-6H3;12-13H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidine-1-carboxylate;4-(3,3-dimethylbut-1-ynyl)piperidin-4-ol?
tert-butyl 4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidine-1-carboxylate;4-(3,3-dimethylbut-1-ynyl)piperidin-4-ol has a molecular weight of 462.68 g/mol, XLogP of 3.95, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidine-1-carboxylate;4-(3,3-dimethylbut-1-ynyl)piperidin-4-ol is sourced from PubChem (CID 170609123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).