tert-butyl (2S,5R)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethyl-5-methylpiperazine-1-carboxylate;tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate

C38H57BrN6O8 — CID 159152329

IUPACtert-butyl (2S,5R)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethyl-5-methylpiperazine-1-carboxylate;tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate
SMILESCC[C@H]1CN(c2ccc(C(=O)OC)nc2)[C@H](C)CN1C(=O)OC(C)(C)C.CC[C@H]1CN(c2ccc(C(=O)OC)nc2Br)[C@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H28BrN3O4.C19H29N3O4/c1-7-13-11-22(12(2)10-23(13)18(25)27-19(3,4)5)15-9-8-14(17(24)26-6)21-16(15)20;1-7-14-12-21(15-8-9-16(20-10-15)17(23)25-6)13(2)11-22(14)18(24)26-19(3,4)5/h8-9,12-13H,7,10-11H2,1-6H3;8-10,13-14H,7,11-12H2,1-6H3/t12-,13+;13-,14+/m11/s1
InChIKeyKJLNWIQDXQSBBH-UGTDLVGLSA-N
MW805.81 g/mol
LogP6.95
Rot. Bonds6

About tert-butyl (2S,5R)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethyl-5-methylpiperazine-1-carboxylate;tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate

tert-butyl (2S,5R)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethyl-5-methylpiperazine-1-carboxylate;tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate (PubChem CID 159152329) has the molecular formula C38H57BrN6O8 and a molecular weight of 805.81 g/mol. Its IUPAC name is tert-butyl (2S,5R)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethyl-5-methylpiperazine-1-carboxylate;tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethyl-5-methylpiperazine-1-carboxylate;tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate
PubChem CID159152329
Molecular FormulaC38H57BrN6O8
Molecular Weight805.81 g/mol
Exact Mass804.34
IUPAC Nametert-butyl (2S,5R)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethyl-5-methylpiperazine-1-carboxylate;tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate
SMILESCC[C@H]1CN(c2ccc(C(=O)OC)nc2)[C@H](C)CN1C(=O)OC(C)(C)C.CC[C@H]1CN(c2ccc(C(=O)OC)nc2Br)[C@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H28BrN3O4.C19H29N3O4/c1-7-13-11-22(12(2)10-23(13)18(25)27-19(3,4)5)15-9-8-14(17(24)26-6)21-16(15)20;1-7-14-12-21(15-8-9-16(20-10-15)17(23)25-6)13(2)11-22(14)18(24)26-19(3,4)5/h8-9,12-13H,7,10-11H2,1-6H3;8-10,13-14H,7,11-12H2,1-6H3/t12-,13+;13-,14+/m11/s1
InChIKeyKJLNWIQDXQSBBH-UGTDLVGLSA-N
XLogP6.95
TPSA143.94 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.81
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (2S,5R)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethyl-5-methylpiperazine-1-carboxylate;tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

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
tert-Butyl 4-(5-fluoro-6-(methoxycarbonyl)pyridin-3-yl)piperazine-1-carboxylate
CID 166021895
Tert-butyl 4-(4-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate
CID 168156185
Tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)-2-(trifluoromethyl)piperazine-1-carboxylate
CID 169956914
Tert-butyl 5-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 176311341
Tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)-3-(trifluoromethyl)piperazine-1-carboxylate
CID 176632875
tert-Butyl (R)-4-(5-fluoro-6-(methoxycarbonyl)pyridin-3-yl)-3-methylpiperazine-1-carboxylate
CID 170903542
1,1-Dimethylethyl 5-(4-{[1-(1-methylethyl)-4-piperidinyl]methyl}-1-piperidinyl)-2-pyridinecarboxylate
CID 11689893
[4-[2-[3,5-Dioxo-4-(pyridine-2-carbonyloxymethyl)piperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methyl pyridine-2-carboxylate
CID 13532766
methyl 5-(N-tert-butoxycarbonyl-N-methylamino)picolinate
CID 19779302
Tert-butyl 5-[4-(1-cyclobutylpiperidin-4-yl)oxypiperidin-1-yl]pyridine-2-carboxylate
CID 58747960

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethyl-5-methylpiperazine-1-carboxylate;tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethyl-5-methylpiperazine-1-carboxylate;tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate (CID 159152329) is tert-butyl (2S,5R)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethyl-5-methylpiperazine-1-carboxylate;tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethyl-5-methylpiperazine-1-carboxylate;tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethyl-5-methylpiperazine-1-carboxylate;tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate is CC[C@H]1CN(c2ccc(C(=O)OC)nc2)[C@H](C)CN1C(=O)OC(C)(C)C.CC[C@H]1CN(c2ccc(C(=O)OC)nc2Br)[C@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5R)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethyl-5-methylpiperazine-1-carboxylate;tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate?
The InChIKey is KJLNWIQDXQSBBH-UGTDLVGLSA-N. The full InChI is InChI=1S/C19H28BrN3O4.C19H29N3O4/c1-7-13-11-22(12(2)10-23(13)18(25)27-19(3,4)5)15-9-8-14(17(24)26-6)21-16(15)20;1-7-14-12-21(15-8-9-16(20-10-15)17(23)25-6)13(2)11-22(14)18(24)26-19(3,4)5/h8-9,12-13H,7,10-11H2,1-6H3;8-10,13-14H,7,11-12H2,1-6H3/t12-,13+;13-,14+/m11/s1.
What are the key properties of tert-butyl (2S,5R)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethyl-5-methylpiperazine-1-carboxylate;tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate?
tert-butyl (2S,5R)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethyl-5-methylpiperazine-1-carboxylate;tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate has a molecular weight of 805.81 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethyl-5-methylpiperazine-1-carboxylate;tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate is sourced from PubChem (CID 159152329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).