tert-butyl 4-(5-butylpyrazin-2-yl)piperazine-1-carboxylate

C17H28N4O2 — CID 21069203

IUPACtert-butyl 4-(5-butylpyrazin-2-yl)piperazine-1-carboxylate
SMILESCCCCc1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1
InChIInChI=1S/C17H28N4O2/c1-5-6-7-14-12-19-15(13-18-14)20-8-10-21(11-9-20)16(22)23-17(2,3)4/h12-13H,5-11H2,1-4H3
InChIKeyPJXRSNNFLFQFRK-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.88
Rot. Bonds4

About tert-butyl 4-(5-butylpyrazin-2-yl)piperazine-1-carboxylate

tert-butyl 4-(5-butylpyrazin-2-yl)piperazine-1-carboxylate (PubChem CID 21069203) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is tert-butyl 4-(5-butylpyrazin-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-butylpyrazin-2-yl)piperazine-1-carboxylate
PubChem CID21069203
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Nametert-butyl 4-(5-butylpyrazin-2-yl)piperazine-1-carboxylate
SMILESCCCCc1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1
InChIInChI=1S/C17H28N4O2/c1-5-6-7-14-12-19-15(13-18-14)20-8-10-21(11-9-20)16(22)23-17(2,3)4/h12-13H,5-11H2,1-4H3
InChIKeyPJXRSNNFLFQFRK-UHFFFAOYSA-N
XLogP2.88
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

US10030012, Example 49
CID 78318148
US10030012, Example 50
CID 78318149
1-[4-[6-(Azepan-1-yl)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95824988
4-[2-(5-Trifluoromethylpyrazinyl)]-1-piperazinecarboxylic acid tert-butyl ester
CID 53485512
Tert-butyl 2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate
CID 90406104
(2S,3R)-tert-butyl 2-methyl-3-((5-(trifluoromethyl)pyrazin-2-yl)amino)piperidine-1-carboxylate
CID 90406106
tert-butyl (3S,4S)-3-fluoro-4-[(6-methylpyrazin-2-yl)amino]piperidine-1-carboxylate
CID 142575434
tert-butyl N-[(3S,5S)-5-fluoro-1-(5-methylpyrazin-2-yl)piperidin-3-yl]carbamate
CID 156473465
tert-butyl (10R)-5-(trifluoromethyl)-1,3,6,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate
CID 166082618
tert-butyl (3S)-3-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 167442280
tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 167442350
tert-butyl (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 167442418

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-butylpyrazin-2-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-butylpyrazin-2-yl)piperazine-1-carboxylate (CID 21069203) is tert-butyl 4-(5-butylpyrazin-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-butylpyrazin-2-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-butylpyrazin-2-yl)piperazine-1-carboxylate is CCCCc1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1.
What is the InChIKey of tert-butyl 4-(5-butylpyrazin-2-yl)piperazine-1-carboxylate?
The InChIKey is PJXRSNNFLFQFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-5-6-7-14-12-19-15(13-18-14)20-8-10-21(11-9-20)16(22)23-17(2,3)4/h12-13H,5-11H2,1-4H3.
What are the key properties of tert-butyl 4-(5-butylpyrazin-2-yl)piperazine-1-carboxylate?
tert-butyl 4-(5-butylpyrazin-2-yl)piperazine-1-carboxylate has a molecular weight of 320.44 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-butylpyrazin-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 21069203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).