tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate;ethane

C22H39N3O4 — CID 177246070

IUPACtert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate;ethane
SMILESCC.CC.CCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C)n1
InChIInChI=1S/C18H27N3O4.2C2H6/c1-6-24-16(22)14-7-8-15(13(2)19-14)20-9-11-21(12-10-20)17(23)25-18(3,4)5;2*1-2/h7-8H,6,9-12H2,1-5H3;2*1-2H3
InChIKeyJOHTTXRIEMUNST-UHFFFAOYSA-N
MW409.57 g/mol
LogP4.68
Rot. Bonds3

About tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate;ethane

tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate;ethane (PubChem CID 177246070) has the molecular formula C22H39N3O4 and a molecular weight of 409.57 g/mol. Its IUPAC name is tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate;ethane
PubChem CID177246070
Molecular FormulaC22H39N3O4
Molecular Weight409.57 g/mol
Exact Mass409.29
IUPAC Nametert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate;ethane
SMILESCC.CC.CCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C)n1
InChIInChI=1S/C18H27N3O4.2C2H6/c1-6-24-16(22)14-7-8-15(13(2)19-14)20-9-11-21(12-10-20)17(23)25-18(3,4)5;2*1-2/h7-8H,6,9-12H2,1-5H3;2*1-2H3
InChIKeyJOHTTXRIEMUNST-UHFFFAOYSA-N
XLogP4.68
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 177246071
tert-butyl 4-[6-(cyclopropylcarbamoyl)-2-methyl-3-pyridinyl]piperazine-1-carboxylate
CID 168957204
ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 53418800
tert-butyl 4-(6-chloro-3-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 58229542
ethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 46739184
diethyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyridine-2,6-dicarboxylate
CID 67475269
tert-butyl 4-[4-(2-ethoxy-2-oxoethyl)-2-fluorophenyl]piperazine-1-carboxylate
CID 171598712
ethyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]pyridine-2-carboxylate
CID 59406435
tert-butyl 4-(3-ethoxycarbonyl-1-methylpyrazole-5-carbonyl)piperazine-1-carboxylate
CID 168882269
tert-butyl 4-[4-ethoxycarbonyl-5-(1-hydroxyethyl)-1H-imidazol-2-yl]piperazine-1-carboxylate
CID 70859855
tert-butyl 4-(6-ethoxycarbonyl-3-methyl-2-pyridinyl)-2,2-dimethylpiperazine-1-carboxylate
CID 134296931
tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate
CID 70581857

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate;ethane (CID 177246070) is tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate;ethane is CC.CC.CCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C)n1.
What is the InChIKey of tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate;ethane?
The InChIKey is JOHTTXRIEMUNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4.2C2H6/c1-6-24-16(22)14-7-8-15(13(2)19-14)20-9-11-21(12-10-20)17(23)25-18(3,4)5;2*1-2/h7-8H,6,9-12H2,1-5H3;2*1-2H3.
What are the key properties of tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate;ethane?
tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate;ethane has a molecular weight of 409.57 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate;ethane is sourced from PubChem (CID 177246070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).