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

C40H61ClN8O10 — CID 158661792

IUPACtert-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
SMILESC=CC(=O)OCC.CCOC(=O)/C=C/c1ncc(OC)nc1NC1CCN(C(=O)OC(C)(C)C)CC1.COc1cnc(Cl)c(NC2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C20H30N4O5.C15H23ClN4O3.C5H8O2/c1-6-28-17(25)8-7-15-18(23-16(27-5)13-21-15)22-14-9-11-24(12-10-14)19(26)29-20(2,3)4;1-15(2,3)23-14(21)20-7-5-10(6-8-20)18-13-12(16)17-9-11(19-13)22-4;1-3-5(6)7-4-2/h7-8,13-14H,6,9-12H2,1-5H3,(H,22,23);9-10H,5-8H2,1-4H3,(H,18,19);3H,1,4H2,2H3/b8-7+;;
InChIKeyICVQRMXFYLRYEQ-MIIBGCIDSA-N
MW849.43 g/mol
LogP6.56
Rot. Bonds11

About 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

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 (PubChem CID 158661792) has the molecular formula C40H61ClN8O10 and a molecular weight of 849.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158661792
Molecular FormulaC40H61ClN8O10
Molecular Weight849.43 g/mol
Exact Mass848.42
IUPAC Nametert-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
SMILESC=CC(=O)OCC.CCOC(=O)/C=C/c1ncc(OC)nc1NC1CCN(C(=O)OC(C)(C)C)CC1.COc1cnc(Cl)c(NC2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C20H30N4O5.C15H23ClN4O3.C5H8O2/c1-6-28-17(25)8-7-15-18(23-16(27-5)13-21-15)22-14-9-11-24(12-10-14)19(26)29-20(2,3)4;1-15(2,3)23-14(21)20-7-5-10(6-8-20)18-13-12(16)17-9-11(19-13)22-4;1-3-5(6)7-4-2/h7-8,13-14H,6,9-12H2,1-5H3,(H,22,23);9-10H,5-8H2,1-4H3,(H,18,19);3H,1,4H2,2H3/b8-7+;;
InChIKeyICVQRMXFYLRYEQ-MIIBGCIDSA-N
XLogP6.56
TPSA205.76 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.43
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[3-[(E)-4-ethoxy-4-oxobut-2-enoxy]pyrazin-2-yl]amino]piperidine-1-carboxylate
CID 142750666
tert-butyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate
CID 67130835
tert-butyl 4-[(6-chloro-5-methanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 58270352
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
tert-butyl 4-[[3-[(2-ethoxy-2-oxoethyl)amino]-6-methoxy-2-pyridinyl]amino]piperidine-1-carboxylate;tert-butyl 4-[6-(hydroxymethyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate
CID 158598790
tert-butyl 4-[(2-chloro-5-ethoxycarbonyl-3-nitro-4-pyridinyl)amino]azepane-1-carboxylate
CID 59291839
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949
tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750
2-(butylamino)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyrimidine-5-carboxylic acid
CID 171483040
ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate
CID 175562049
tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate;ethane
CID 144627218

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)OCC.CCOC(=O)/C=C/c1ncc(OC)nc1NC1CCN(C(=O)OC(C)(C)C)CC1.COc1cnc(Cl)c(NC2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of 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?
The InChIKey is ICVQRMXFYLRYEQ-MIIBGCIDSA-N. The full InChI is InChI=1S/C20H30N4O5.C15H23ClN4O3.C5H8O2/c1-6-28-17(25)8-7-15-18(23-16(27-5)13-21-15)22-14-9-11-24(12-10-14)19(26)29-20(2,3)4;1-15(2,3)23-14(21)20-7-5-10(6-8-20)18-13-12(16)17-9-11(19-13)22-4;1-3-5(6)7-4-2/h7-8,13-14H,6,9-12H2,1-5H3,(H,22,23);9-10H,5-8H2,1-4H3,(H,18,19);3H,1,4H2,2H3/b8-7+;;.
What are the key properties of 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?
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 has a molecular weight of 849.43 g/mol, XLogP of 6.56, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158661792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).