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

C19H29N3O4 — CID 90874545

IUPACtert-butyl (2R,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
InChIInChI=1S/C19H29N3O4/c1-7-14-12-21(15-8-9-16(20-10-15)17(23)25-6)13(2)11-22(14)18(24)26-19(3,4)5/h8-10,13-14H,7,11-12H2,1-6H3/t13-,14-/m1/s1
InChIKeyZOAYTVTZPBFJJY-ZIAGYGMSSA-N
MW363.46 g/mol
LogP3.09
Rot. Bonds3

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

tert-butyl (2R,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate (PubChem CID 90874545) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is tert-butyl (2R,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate
PubChem CID90874545
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Nametert-butyl (2R,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
InChIInChI=1S/C19H29N3O4/c1-7-14-12-21(15-8-9-16(20-10-15)17(23)25-6)13(2)11-22(14)18(24)26-19(3,4)5/h8-10,13-14H,7,11-12H2,1-6H3/t13-,14-/m1/s1
InChIKeyZOAYTVTZPBFJJY-ZIAGYGMSSA-N
XLogP3.09
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-(Pyridine-2-carbonyloxy)propyl 3,5,6-trimethylpyrazine-2-carboxylate
CID 168296372
[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
Methyl 5-nitropicolinate
CID 12457882
Methyl 6-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]pyridine-3-carboxylate
CID 24791265
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-methylpyrrole-2-carboxylate
CID 2526458
1-(tert-Butyl) 2-methyl 1H-pyrrole-1,2-dicarboxylate
CID 11241609
Methyl 5-aminopyridine-2-carboxylate
CID 12457877
Ethyl 5-aminopyridine-2-carboxylate
CID 13816714
Pyridine-2-carboxylic acid 2-oxo-2-(4-phenyl-piperazin-1-yl)-ethyl ester
CID 650384
methyl 5-[4-[(2S)-2-[(2-phenylacetyl)amino]-6-(prop-2-enoylamino)hexanoyl]piperazin-1-yl]pyridine-2-carboxylate
CID 145968505
2-tert-butyl 6-methyl 1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2,6-dicarboxylate
CID 72207455

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate (CID 90874545) is tert-butyl (2R,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,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.
What is the InChIKey of tert-butyl (2R,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate?
The InChIKey is ZOAYTVTZPBFJJY-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-7-14-12-21(15-8-9-16(20-10-15)17(23)25-6)13(2)11-22(14)18(24)26-19(3,4)5/h8-10,13-14H,7,11-12H2,1-6H3/t13-,14-/m1/s1.
What are the key properties of tert-butyl (2R,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate?
tert-butyl (2R,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate is sourced from PubChem (CID 90874545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).