tert-butyl 4-[(5-ethynyl-2-pyridinyl)methyl]piperazine-1-carboxylate

C17H23N3O2 — CID 139383081

IUPACtert-butyl 4-[(5-ethynyl-2-pyridinyl)methyl]piperazine-1-carboxylate
SMILESC#Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)nc1
InChIInChI=1S/C17H23N3O2/c1-5-14-6-7-15(18-12-14)13-19-8-10-20(11-9-19)16(21)22-17(2,3)4/h1,6-7,12H,8-11,13H2,2-4H3
InChIKeyKTCDLUKHWRWLOY-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.12
Rot. Bonds2

About tert-butyl 4-[(5-ethynyl-2-pyridinyl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(5-ethynyl-2-pyridinyl)methyl]piperazine-1-carboxylate (PubChem CID 139383081) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl 4-[(5-ethynyl-2-pyridinyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-ethynyl-2-pyridinyl)methyl]piperazine-1-carboxylate
PubChem CID139383081
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Nametert-butyl 4-[(5-ethynyl-2-pyridinyl)methyl]piperazine-1-carboxylate
SMILESC#Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)nc1
InChIInChI=1S/C17H23N3O2/c1-5-14-6-7-15(18-12-14)13-19-8-10-20(11-9-19)16(21)22-17(2,3)4/h1,6-7,12H,8-11,13H2,2-4H3
InChIKeyKTCDLUKHWRWLOY-UHFFFAOYSA-N
XLogP2.12
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.12
H-Bond Donors ≤ 50
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-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine-1-carboxylate
CID 159641063
tert-butyl 4-[(5-cyano-2-pyridinyl)methyl]-3-oxopiperazine-1-carboxylate
CID 23447362
tert-butyl 4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carboxylate
CID 122657592
tert-butyl 4-[[6-(chloromethyl)-2-pyridinyl]methyl]piperazine-1-carboxylate
CID 58105228
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-[[4-[(4-ethynyl-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 123323870
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
5-bromopyridin-1-ium-2-carbaldehyde;tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 158430063
tert-butyl 4-[[5-[2-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-2-oxoethyl]-2-pyridinyl]methyl]piperazine-1-carboxylate
CID 160899474
tert-butyl 4-[(2,5-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 140551070
tert-butyl 4-[(6-methoxycarbonyl-2-pyridinyl)methyl]piperazine-1-carboxylate
CID 170903622
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-ethynyl-2-pyridinyl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-ethynyl-2-pyridinyl)methyl]piperazine-1-carboxylate (CID 139383081) is tert-butyl 4-[(5-ethynyl-2-pyridinyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-ethynyl-2-pyridinyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-ethynyl-2-pyridinyl)methyl]piperazine-1-carboxylate is C#Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)nc1.
What is the InChIKey of tert-butyl 4-[(5-ethynyl-2-pyridinyl)methyl]piperazine-1-carboxylate?
The InChIKey is KTCDLUKHWRWLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-5-14-6-7-15(18-12-14)13-19-8-10-20(11-9-19)16(21)22-17(2,3)4/h1,6-7,12H,8-11,13H2,2-4H3.
What are the key properties of tert-butyl 4-[(5-ethynyl-2-pyridinyl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(5-ethynyl-2-pyridinyl)methyl]piperazine-1-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-ethynyl-2-pyridinyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 139383081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).