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

C19H29N3O4 — CID 59432835

IUPACtert-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
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-KGLIPLIRSA-N
MW363.46 g/mol
LogP3.09
Rot. Bonds3

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

tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate (PubChem CID 59432835) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate
PubChem CID59432835
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Nametert-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
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-KGLIPLIRSA-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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate (CID 59432835) is 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)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate?
The canonical SMILES for 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.
What is the InChIKey of tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate?
The InChIKey is ZOAYTVTZPBFJJY-KGLIPLIRSA-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 (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate?
tert-butyl (2S,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 (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate is sourced from PubChem (CID 59432835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).