tert-butyl 4-[2-(4-hydroxypiperidin-4-yl)ethynyl]piperidine-1-carboxylate

C17H28N2O3 — CID 170903383

IUPACtert-butyl 4-[2-(4-hydroxypiperidin-4-yl)ethynyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#CC2(O)CCNCC2)CC1
InChIInChI=1S/C17H28N2O3/c1-16(2,3)22-15(20)19-12-5-14(6-13-19)4-7-17(21)8-10-18-11-9-17/h14,18,21H,5-6,8-13H2,1-3H3
InChIKeyCWVFKJGOONXYAH-UHFFFAOYSA-N
MW308.42 g/mol
LogP1.75
Rot. Bonds

About tert-butyl 4-[2-(4-hydroxypiperidin-4-yl)ethynyl]piperidine-1-carboxylate

tert-butyl 4-[2-(4-hydroxypiperidin-4-yl)ethynyl]piperidine-1-carboxylate (PubChem CID 170903383) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-hydroxypiperidin-4-yl)ethynyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-hydroxypiperidin-4-yl)ethynyl]piperidine-1-carboxylate
PubChem CID170903383
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Nametert-butyl 4-[2-(4-hydroxypiperidin-4-yl)ethynyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#CC2(O)CCNCC2)CC1
InChIInChI=1S/C17H28N2O3/c1-16(2,3)22-15(20)19-12-5-14(6-13-19)4-7-17(21)8-10-18-11-9-17/h14,18,21H,5-6,8-13H2,1-3H3
InChIKeyCWVFKJGOONXYAH-UHFFFAOYSA-N
XLogP1.75
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidine-1-carboxylate;4-(3,3-dimethylbut-1-ynyl)piperidin-4-ol
CID 170609123
tert-butyl 4-(3-oxobut-1-ynyl)piperidine-1-carboxylate
CID 11572376
tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;hydrochloride
CID 19349778
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
tert-butyl 4-(1-hydroxycyclopropyl)piperidine-1-carboxylate
CID 84801090
tert-butyl 4-hydroxy-4-(piperidin-4-ylmethyl)piperidine-1-carboxylate
CID 168999917
tert-butyl 4-piperazin-1-ylpiperidine-1-carboxylate;dihydrochloride
CID 68579096
tert-butyl 4-hydroxy-5-methylazepane-1-carboxylate;methane;5-methylazepan-4-ol
CID 157420851
tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]piperidine-1-carboxylate
CID 175662928
tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
tert-butyl 4,4-bis(hydroxymethyl)piperidine-1-carboxylate;[4-(hydroxymethyl)piperidin-4-yl]methanol
CID 161037215

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-hydroxypiperidin-4-yl)ethynyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-hydroxypiperidin-4-yl)ethynyl]piperidine-1-carboxylate (CID 170903383) is tert-butyl 4-[2-(4-hydroxypiperidin-4-yl)ethynyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-hydroxypiperidin-4-yl)ethynyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-hydroxypiperidin-4-yl)ethynyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#CC2(O)CCNCC2)CC1.
What is the InChIKey of tert-butyl 4-[2-(4-hydroxypiperidin-4-yl)ethynyl]piperidine-1-carboxylate?
The InChIKey is CWVFKJGOONXYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-16(2,3)22-15(20)19-12-5-14(6-13-19)4-7-17(21)8-10-18-11-9-17/h14,18,21H,5-6,8-13H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(4-hydroxypiperidin-4-yl)ethynyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(4-hydroxypiperidin-4-yl)ethynyl]piperidine-1-carboxylate has a molecular weight of 308.42 g/mol, XLogP of 1.75, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-hydroxypiperidin-4-yl)ethynyl]piperidine-1-carboxylate is sourced from PubChem (CID 170903383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).