tert-butyl 4-(3-cyano-6-ethyl-2-pyridinyl)piperazine-1-carboxylate

C17H24N4O2 — CID 167443704

IUPACtert-butyl 4-(3-cyano-6-ethyl-2-pyridinyl)piperazine-1-carboxylate
SMILESCCc1ccc(C#N)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C17H24N4O2/c1-5-14-7-6-13(12-18)15(19-14)20-8-10-21(11-9-20)16(22)23-17(2,3)4/h6-7H,5,8-11H2,1-4H3
InChIKeyHDOQSVHTNBNYMF-UHFFFAOYSA-N
MW316.41 g/mol
LogP2.57
Rot. Bonds2

About tert-butyl 4-(3-cyano-6-ethyl-2-pyridinyl)piperazine-1-carboxylate

tert-butyl 4-(3-cyano-6-ethyl-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 167443704) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is tert-butyl 4-(3-cyano-6-ethyl-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-cyano-6-ethyl-2-pyridinyl)piperazine-1-carboxylate
PubChem CID167443704
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Nametert-butyl 4-(3-cyano-6-ethyl-2-pyridinyl)piperazine-1-carboxylate
SMILESCCc1ccc(C#N)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C17H24N4O2/c1-5-14-7-6-13(12-18)15(19-14)20-8-10-21(11-9-20)16(22)23-17(2,3)4/h6-7H,5,8-11H2,1-4H3
InChIKeyHDOQSVHTNBNYMF-UHFFFAOYSA-N
XLogP2.57
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[6-(3-bromophenyl)-3-cyano-2-pyridinyl]piperazine-1-carboxylate
CID 16740643
2-ethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-4-carboxylic acid
CID 169299170
tert-butyl 4-(5-bromo-3-cyano-2-pyridinyl)piperazine-1-carboxylate
CID 66524905
2-cyano-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 99770705
tert-butyl 4-(4-chloro-5-cyano-3-pyridinyl)piperazine-1-carboxylate
CID 162725339
tert-butyl 4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxylate
CID 86690166
tert-butyl 4-[2-cyano-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate;ethane
CID 170576680
tert-butyl 4-(5-cyano-6-methylsulfanyl-2-phenylpyrimidin-4-yl)piperazine-1-carboxylate
CID 139881696
tert-butyl 4-[2-cyano-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate
CID 166021789
tert-butyl 4-[3-(aminomethyl)-4,6-dimethyl-2-pyridinyl]piperazine-1-carboxylate
CID 104933395
tert-butyl 4-(3-cyanopyrazin-2-yl)-1,4-diazepane-1-carboxylate
CID 133283889
tert-butyl 4-[5-chloro-2-(2-cyanoanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 129011305

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-cyano-6-ethyl-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-cyano-6-ethyl-2-pyridinyl)piperazine-1-carboxylate (CID 167443704) is tert-butyl 4-(3-cyano-6-ethyl-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-cyano-6-ethyl-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-cyano-6-ethyl-2-pyridinyl)piperazine-1-carboxylate is CCc1ccc(C#N)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-(3-cyano-6-ethyl-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is HDOQSVHTNBNYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-5-14-7-6-13(12-18)15(19-14)20-8-10-21(11-9-20)16(22)23-17(2,3)4/h6-7H,5,8-11H2,1-4H3.
What are the key properties of tert-butyl 4-(3-cyano-6-ethyl-2-pyridinyl)piperazine-1-carboxylate?
tert-butyl 4-(3-cyano-6-ethyl-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 316.41 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-cyano-6-ethyl-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 167443704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).