tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (2S)-2-ethylpiperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;hydrochloride

C36H56BrClN6O8 — CID 159517557

IUPACtert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (2S)-2-ethylpiperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;hydrochloride
SMILESCC[C@H]1CN(c2ccc(C(=O)OC)nc2)CCN1C(=O)OC(C)(C)C.CC[C@H]1CNCCN1C(=O)OC(C)(C)C.COC(=O)c1ccc(Br)cn1.Cl
InChIInChI=1S/C18H27N3O4.C11H22N2O2.C7H6BrNO2.ClH/c1-6-13-12-20(9-10-21(13)17(23)25-18(2,3)4)14-7-8-15(19-11-14)16(22)24-5;1-5-9-8-12-6-7-13(9)10(14)15-11(2,3)4;1-11-7(10)6-3-2-5(8)4-9-6;/h7-8,11,13H,6,9-10,12H2,1-5H3;9,12H,5-8H2,1-4H3;2-4H,1H3;1H/t13-;9-;;/m00../s1
InChIKeyAMHXDJSXMPLOEA-MNUGGERSSA-N
MW816.23 g/mol
LogP6.36
Rot. Bonds5

About tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (2S)-2-ethylpiperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;hydrochloride

tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (2S)-2-ethylpiperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;hydrochloride (PubChem CID 159517557) has the molecular formula C36H56BrClN6O8 and a molecular weight of 816.23 g/mol. Its IUPAC name is tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (2S)-2-ethylpiperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (2S)-2-ethylpiperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;hydrochloride
PubChem CID159517557
Molecular FormulaC36H56BrClN6O8
Molecular Weight816.23 g/mol
Exact Mass814.30
IUPAC Nametert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (2S)-2-ethylpiperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;hydrochloride
SMILESCC[C@H]1CN(c2ccc(C(=O)OC)nc2)CCN1C(=O)OC(C)(C)C.CC[C@H]1CNCCN1C(=O)OC(C)(C)C.COC(=O)c1ccc(Br)cn1.Cl
InChIInChI=1S/C18H27N3O4.C11H22N2O2.C7H6BrNO2.ClH/c1-6-13-12-20(9-10-21(13)17(23)25-18(2,3)4)14-7-8-15(19-11-14)16(22)24-5;1-5-9-8-12-6-7-13(9)10(14)15-11(2,3)4;1-11-7(10)6-3-2-5(8)4-9-6;/h7-8,11,13H,6,9-10,12H2,1-5H3;9,12H,5-8H2,1-4H3;2-4H,1H3;1H/t13-;9-;;/m00../s1
InChIKeyAMHXDJSXMPLOEA-MNUGGERSSA-N
XLogP6.36
TPSA152.73 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.23
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[1-(6-Methoxycarbonyl-3-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate
CID 89487874
[1-(6-Methoxycarbonyl-3-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89487881
sodium;tert-butyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[6-[2-(difluoromethyl)-4-pyridinyl]-5-fluoro-3-pyridinyl]methanamine;N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-piperazin-1-ylpyridine-2-carboxamide;methane;methyl 5-bromopyridine-2-carboxylate;methyl carbonochloridate;methyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydroxide
CID 158722630
tert-Butyl (2S,5R)-2-ethyl-4-(6-(methoxycarbonyl)pyridin-3-yl)-5-methylpiperazine-1-carboxylate
CID 59432835
tert-butyl (2S,5R)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethyl-5-methylpiperazine-1-carboxylate
CID 59432836
tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate
CID 59432837
methyl 6-bromo-5-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-2-carboxylate
CID 59432841
tert-butyl (2S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate
CID 59432845
Tert-butyl 4-(6-(methoxycarbonyl)pyridin-3-yl)piperazine-1-carboxylate
CID 86679721
tert-butyl (2R,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate
CID 90874545
tert-butyl (2R)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate
CID 91021623
tert-butyl (2R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate
CID 91264837

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (2S)-2-ethylpiperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;hydrochloride?
The IUPAC name of tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (2S)-2-ethylpiperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;hydrochloride (CID 159517557) is tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (2S)-2-ethylpiperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (2S)-2-ethylpiperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (2S)-2-ethylpiperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;hydrochloride is CC[C@H]1CN(c2ccc(C(=O)OC)nc2)CCN1C(=O)OC(C)(C)C.CC[C@H]1CNCCN1C(=O)OC(C)(C)C.COC(=O)c1ccc(Br)cn1.Cl.
What is the InChIKey of tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (2S)-2-ethylpiperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;hydrochloride?
The InChIKey is AMHXDJSXMPLOEA-MNUGGERSSA-N. The full InChI is InChI=1S/C18H27N3O4.C11H22N2O2.C7H6BrNO2.ClH/c1-6-13-12-20(9-10-21(13)17(23)25-18(2,3)4)14-7-8-15(19-11-14)16(22)24-5;1-5-9-8-12-6-7-13(9)10(14)15-11(2,3)4;1-11-7(10)6-3-2-5(8)4-9-6;/h7-8,11,13H,6,9-10,12H2,1-5H3;9,12H,5-8H2,1-4H3;2-4H,1H3;1H/t13-;9-;;/m00../s1.
What are the key properties of tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (2S)-2-ethylpiperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;hydrochloride?
tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (2S)-2-ethylpiperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;hydrochloride has a molecular weight of 816.23 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (2S)-2-ethylpiperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;hydrochloride is sourced from PubChem (CID 159517557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).