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

C17H23N3O2 — CID 175400380

IUPACtert-butyl 4-(4-ethynyl-5-methyl-2-pyridinyl)piperazine-1-carboxylate
SMILESC#Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1C
InChIInChI=1S/C17H23N3O2/c1-6-14-11-15(18-12-13(14)2)19-7-9-20(10-8-19)16(21)22-17(3,4)5/h1,11-12H,7-10H2,2-5H3
InChIKeyMYVJTUIMPNAKNA-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.43
Rot. Bonds1

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

tert-butyl 4-(4-ethynyl-5-methyl-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 175400380) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl 4-(4-ethynyl-5-methyl-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-ethynyl-5-methyl-2-pyridinyl)piperazine-1-carboxylate
PubChem CID175400380
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Nametert-butyl 4-(4-ethynyl-5-methyl-2-pyridinyl)piperazine-1-carboxylate
SMILESC#Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1C
InChIInChI=1S/C17H23N3O2/c1-6-14-11-15(18-12-13(14)2)19-7-9-20(10-8-19)16(21)22-17(3,4)5/h1,11-12H,7-10H2,2-5H3
InChIKeyMYVJTUIMPNAKNA-UHFFFAOYSA-N
XLogP2.43
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl 4-[5-(1-hydroxypropyl)-4-methyl-2-pyridinyl]piperazine-1-carboxylate
CID 102545634
tert-butyl 4-(5,6-dimethylpyridazin-3-yl)piperazine-1-carboxylate;ethane
CID 143735501
tert-butyl 4-(1,5-dimethylimidazol-2-yl)piperazine-1-carboxylate
CID 169219695
tert-butyl 4-(6-ethynylpyridazin-3-yl)piperazine-1-carboxylate
CID 99978985
tert-butyl 4-(6-tert-butylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126850013
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
tert-butyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 46739269
tert-butyl 4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxylate
CID 86690166
tert-butyl 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 70812514
tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67284193
tert-butyl 4-[5-(hydroxyamino)-2-pyridinyl]piperazine-1-carboxylate
CID 143289183
tert-butyl 4-(6-pentan-3-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126849691

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-ethynyl-5-methyl-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-ethynyl-5-methyl-2-pyridinyl)piperazine-1-carboxylate (CID 175400380) is tert-butyl 4-(4-ethynyl-5-methyl-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-ethynyl-5-methyl-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-ethynyl-5-methyl-2-pyridinyl)piperazine-1-carboxylate is C#Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1C.
What is the InChIKey of tert-butyl 4-(4-ethynyl-5-methyl-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is MYVJTUIMPNAKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-6-14-11-15(18-12-13(14)2)19-7-9-20(10-8-19)16(21)22-17(3,4)5/h1,11-12H,7-10H2,2-5H3.
What are the key properties of tert-butyl 4-(4-ethynyl-5-methyl-2-pyridinyl)piperazine-1-carboxylate?
tert-butyl 4-(4-ethynyl-5-methyl-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-ethynyl-5-methyl-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 175400380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).