tert-butyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]pyrazine-2-carboxylate

C31H49ClN8O6 — CID 159208375

IUPACtert-butyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCC[C@H]1CN(c2cnc(C(=O)OC)cn2)[C@H](C)CN1.CC[C@H]1CN[C@H](C)CN1C(=O)OC(C)(C)C.COC(=O)c1cnc(Cl)cn1
InChIInChI=1S/C13H20N4O2.C12H24N2O2.C6H5ClN2O2/c1-4-10-8-17(9(2)5-14-10)12-7-15-11(6-16-12)13(18)19-3;1-6-10-7-13-9(2)8-14(10)11(15)16-12(3,4)5;1-11-6(10)4-2-9-5(7)3-8-4/h6-7,9-10,14H,4-5,8H2,1-3H3;9-10,13H,6-8H2,1-5H3;2-3H,1H3/t2*9-,10+;/m11./s1
InChIKeyKQEDDDQPLXVEOG-PKKZZZSMSA-N
MW665.24 g/mol
LogP3.75
Rot. Bonds5

About tert-butyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]pyrazine-2-carboxylate

tert-butyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]pyrazine-2-carboxylate (PubChem CID 159208375) has the molecular formula C31H49ClN8O6 and a molecular weight of 665.24 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]pyrazine-2-carboxylate
PubChem CID159208375
Molecular FormulaC31H49ClN8O6
Molecular Weight665.24 g/mol
Exact Mass664.35
IUPAC Nametert-butyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCC[C@H]1CN(c2cnc(C(=O)OC)cn2)[C@H](C)CN1.CC[C@H]1CN[C@H](C)CN1C(=O)OC(C)(C)C.COC(=O)c1cnc(Cl)cn1
InChIInChI=1S/C13H20N4O2.C12H24N2O2.C6H5ClN2O2/c1-4-10-8-17(9(2)5-14-10)12-7-15-11(6-16-12)13(18)19-3;1-6-10-7-13-9(2)8-14(10)11(15)16-12(3,4)5;1-11-6(10)4-2-9-5(7)3-8-4/h6-7,9-10,14H,4-5,8H2,1-3H3;9-10,13H,6-8H2,1-5H3;2-3H,1H3/t2*9-,10+;/m11./s1
InChIKeyKQEDDDQPLXVEOG-PKKZZZSMSA-N
XLogP3.75
TPSA161.00 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.24
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]pyrazine-2-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-ethyl-5-methylpiperazine-1-carboxylate
CID 175596184
methyl 6-chloro-5-[(2R,5R)-5-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylate
CID 90918166
methyl 6-(2,5-diethylpiperazin-1-yl)pyridazine-3-carboxylate
CID 64979051
tert-butyl (2S,5R)-2,5-dimethylpiperazine-1-carboxylate
CID 11745988
methyl 5-(2-ethylpiperidin-1-yl)pyrazine-2-carboxylate
CID 104696638
tert-butyl (2R)-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate
CID 175579571
tert-butyl (2R)-2-ethyl-5-hydroxypiperazine-1-carboxylate
CID 174176969
tert-butyl 2-methyl-5-propylpiperazine-1-carboxylate
CID 134791338
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (2S)-2-ethylpiperazine-1-carboxylate;methane;methyl 5-bromopyridine-2-carboxylate;hydrochloride
CID 158145270
tert-butyl (2R,5R)-2-ethyl-5-[(1R)-1-hydroxyethyl]piperazine-1-carboxylate
CID 171480223
tert-butyl 5-(2-hydroxyethyl)-2-methylpiperazine-1-carboxylate
CID 123813645

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]pyrazine-2-carboxylate (CID 159208375) is tert-butyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]pyrazine-2-carboxylate is CC[C@H]1CN(c2cnc(C(=O)OC)cn2)[C@H](C)CN1.CC[C@H]1CN[C@H](C)CN1C(=O)OC(C)(C)C.COC(=O)c1cnc(Cl)cn1.
What is the InChIKey of tert-butyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]pyrazine-2-carboxylate?
The InChIKey is KQEDDDQPLXVEOG-PKKZZZSMSA-N. The full InChI is InChI=1S/C13H20N4O2.C12H24N2O2.C6H5ClN2O2/c1-4-10-8-17(9(2)5-14-10)12-7-15-11(6-16-12)13(18)19-3;1-6-10-7-13-9(2)8-14(10)11(15)16-12(3,4)5;1-11-6(10)4-2-9-5(7)3-8-4/h6-7,9-10,14H,4-5,8H2,1-3H3;9-10,13H,6-8H2,1-5H3;2-3H,1H3/t2*9-,10+;/m11./s1.
What are the key properties of tert-butyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]pyrazine-2-carboxylate?
tert-butyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]pyrazine-2-carboxylate has a molecular weight of 665.24 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate;methyl 5-chloropyrazine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 159208375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).