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

C37H60BrClN6O8 — CID 158145270

IUPACtert-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
SMILESC.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
InChIInChI=1S/C18H27N3O4.C11H22N2O2.C7H6BrNO2.CH4.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;1H4;1H/t13-;9-;;;/m00.../s1
InChIKeyIOQPYAJHTCBSKG-YWIVEBKLSA-N
MW832.28 g/mol
LogP7.00
Rot. Bonds5

About 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

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 (PubChem CID 158145270) has the molecular formula C37H60BrClN6O8 and a molecular weight of 832.28 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;methane;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;methane;methyl 5-bromopyridine-2-carboxylate;hydrochloride
PubChem CID158145270
Molecular FormulaC37H60BrClN6O8
Molecular Weight832.28 g/mol
Exact Mass830.33
IUPAC Nametert-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
SMILESC.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
InChIInChI=1S/C18H27N3O4.C11H22N2O2.C7H6BrNO2.CH4.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;1H4;1H/t13-;9-;;;/m00.../s1
InChIKeyIOQPYAJHTCBSKG-YWIVEBKLSA-N
XLogP7.00
TPSA152.73 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.28
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

tert-butyl (2R)-4-(4-bromophenyl)-2-ethylpiperazine-1-carboxylate
CID 174086040
tert-butyl (1R)-5-(6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
CID 176817106
tert-butyl (2R)-4-(6-chloro-5-methoxycarbonyl-2-pyridinyl)-2-ethylpiperazine-1-carboxylate
CID 140797558
ethane;methyl 5-bromopyridine-2-carboxylate
CID 143416930
tert-butyl 2-propylpiperazine-1-carboxylate;hydrochloride
CID 45073237
tert-butyl (2R)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride
CID 45072229
tert-butyl (2R)-2-ethyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperazine-1-carboxylate
CID 91004541
methyl 5-bromopyridine-2-carboxylate
CID 7016458
tert-butyl (2R)-2-(methylsulfonylmethyl)piperazine-1-carboxylate
CID 164740203
tert-butyl 4-(4-bromophenyl)-2-[[(2-chloro-4-methylpentanoyl)amino]methyl]piperazine-1-carboxylate
CID 175486205
methyl 5-[4-(dimethoxymethyl)piperidin-1-yl]pyridine-2-carboxylate
CID 171800424
tert-butyl 4-(3-bromo-4-methoxyphenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 171062856

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;methane;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;methane;methyl 5-bromopyridine-2-carboxylate;hydrochloride (CID 158145270) is 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.
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;methane;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;methane;methyl 5-bromopyridine-2-carboxylate;hydrochloride is C.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;methane;methyl 5-bromopyridine-2-carboxylate;hydrochloride?
The InChIKey is IOQPYAJHTCBSKG-YWIVEBKLSA-N. The full InChI is InChI=1S/C18H27N3O4.C11H22N2O2.C7H6BrNO2.CH4.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;1H4;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;methane;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;methane;methyl 5-bromopyridine-2-carboxylate;hydrochloride has a molecular weight of 832.28 g/mol, XLogP of 7.00, 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;methane;methyl 5-bromopyridine-2-carboxylate;hydrochloride is sourced from PubChem (CID 158145270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).