tert-butyl 4-[[3-[(E)-4-ethoxy-4-oxobut-2-enoxy]pyrazin-2-yl]amino]piperidine-1-carboxylate

C20H30N4O5 — CID 142750666

IUPACtert-butyl 4-[[3-[(E)-4-ethoxy-4-oxobut-2-enoxy]pyrazin-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)/C=C/COc1nccnc1NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H30N4O5/c1-5-27-16(25)7-6-14-28-18-17(21-10-11-22-18)23-15-8-12-24(13-9-15)19(26)29-20(2,3)4/h6-7,10-11,15H,5,8-9,12-14H2,1-4H3,(H,21,23)/b7-6+
InChIKeyXQDPZGVITPJOAM-VOTSOKGWSA-N
MW406.48 g/mol
LogP2.79
Rot. Bonds7

About tert-butyl 4-[[3-[(E)-4-ethoxy-4-oxobut-2-enoxy]pyrazin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[3-[(E)-4-ethoxy-4-oxobut-2-enoxy]pyrazin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 142750666) has the molecular formula C20H30N4O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is tert-butyl 4-[[3-[(E)-4-ethoxy-4-oxobut-2-enoxy]pyrazin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[(E)-4-ethoxy-4-oxobut-2-enoxy]pyrazin-2-yl]amino]piperidine-1-carboxylate
PubChem CID142750666
Molecular FormulaC20H30N4O5
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Nametert-butyl 4-[[3-[(E)-4-ethoxy-4-oxobut-2-enoxy]pyrazin-2-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)/C=C/COc1nccnc1NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H30N4O5/c1-5-27-16(25)7-6-14-28-18-17(21-10-11-22-18)23-15-8-12-24(13-9-15)19(26)29-20(2,3)4/h6-7,10-11,15H,5,8-9,12-14H2,1-4H3,(H,21,23)/b7-6+
InChIKeyXQDPZGVITPJOAM-VOTSOKGWSA-N
XLogP2.79
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[3-[(E)-4-ethoxy-4-oxobut-2-enoxy]pyrazin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949
tert-butyl 4-[(3-chloro-6-methoxypyrazin-2-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-methoxypyrazin-2-yl]amino]piperidine-1-carboxylate;ethyl prop-2-enoate
CID 158661792
tert-butyl 4-[(2-ethyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 138472256
[4-[(3-ethoxypyrazin-2-yl)amino]piperidin-1-yl]-phenylmethanone
CID 87053000
methyl 3-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-4-carboxylate
CID 156518071
ethyl 4-[(3-cyano-2-pyridinyl)amino]piperidine-1-carboxylate
CID 24710040
ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-1,3-thiazole-4-carboxylate
CID 23131099
tert-butyl 4-[[5-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]-methylamino]piperidine-1-carboxylate
CID 90708061
ethyl 4-[(4-ethyl-3-oxopyrazin-2-yl)amino]piperidine-1-carboxylate
CID 62938971
tert-butyl (3S)-3-(pyrimidin-2-ylamino)pyrrolidine-1-carboxylate
CID 71301820
CID 174147997
CID 174147997
ethyl 5-fluoro-6-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyridine-3-carboxylate
CID 68966499

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[(E)-4-ethoxy-4-oxobut-2-enoxy]pyrazin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[(E)-4-ethoxy-4-oxobut-2-enoxy]pyrazin-2-yl]amino]piperidine-1-carboxylate (CID 142750666) is tert-butyl 4-[[3-[(E)-4-ethoxy-4-oxobut-2-enoxy]pyrazin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[(E)-4-ethoxy-4-oxobut-2-enoxy]pyrazin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[(E)-4-ethoxy-4-oxobut-2-enoxy]pyrazin-2-yl]amino]piperidine-1-carboxylate is CCOC(=O)/C=C/COc1nccnc1NC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[3-[(E)-4-ethoxy-4-oxobut-2-enoxy]pyrazin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is XQDPZGVITPJOAM-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H30N4O5/c1-5-27-16(25)7-6-14-28-18-17(21-10-11-22-18)23-15-8-12-24(13-9-15)19(26)29-20(2,3)4/h6-7,10-11,15H,5,8-9,12-14H2,1-4H3,(H,21,23)/b7-6+.
What are the key properties of tert-butyl 4-[[3-[(E)-4-ethoxy-4-oxobut-2-enoxy]pyrazin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[3-[(E)-4-ethoxy-4-oxobut-2-enoxy]pyrazin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 406.48 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[(E)-4-ethoxy-4-oxobut-2-enoxy]pyrazin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 142750666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).