tert-butyl 4-(6-ethoxycarbonyl-3-methyl-2-pyridinyl)-2,2-dimethylpiperazine-1-carboxylate

C20H31N3O4 — CID 134296931

IUPACtert-butyl 4-(6-ethoxycarbonyl-3-methyl-2-pyridinyl)-2,2-dimethylpiperazine-1-carboxylate
SMILESCCOC(=O)c1ccc(C)c(N2CCN(C(=O)OC(C)(C)C)C(C)(C)C2)n1
InChIInChI=1S/C20H31N3O4/c1-8-26-17(24)15-10-9-14(2)16(21-15)22-11-12-23(20(6,7)13-22)18(25)27-19(3,4)5/h9-10H,8,11-13H2,1-7H3
InChIKeyLZICNXPFQMZWON-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.40
Rot. Bonds3

About tert-butyl 4-(6-ethoxycarbonyl-3-methyl-2-pyridinyl)-2,2-dimethylpiperazine-1-carboxylate

tert-butyl 4-(6-ethoxycarbonyl-3-methyl-2-pyridinyl)-2,2-dimethylpiperazine-1-carboxylate (PubChem CID 134296931) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is tert-butyl 4-(6-ethoxycarbonyl-3-methyl-2-pyridinyl)-2,2-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-ethoxycarbonyl-3-methyl-2-pyridinyl)-2,2-dimethylpiperazine-1-carboxylate
PubChem CID134296931
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Nametert-butyl 4-(6-ethoxycarbonyl-3-methyl-2-pyridinyl)-2,2-dimethylpiperazine-1-carboxylate
SMILESCCOC(=O)c1ccc(C)c(N2CCN(C(=O)OC(C)(C)C)C(C)(C)C2)n1
InChIInChI=1S/C20H31N3O4/c1-8-26-17(24)15-10-9-14(2)16(21-15)22-11-12-23(20(6,7)13-22)18(25)27-19(3,4)5/h9-10H,8,11-13H2,1-7H3
InChIKeyLZICNXPFQMZWON-UHFFFAOYSA-N
XLogP3.40
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-ethoxycarbonyl-3-methyl-2-pyridinyl)-2,2-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-ethoxycarbonyl-3-methyl-2-pyridinyl)-2,2-dimethylpiperazine-1-carboxylate (CID 134296931) is tert-butyl 4-(6-ethoxycarbonyl-3-methyl-2-pyridinyl)-2,2-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-ethoxycarbonyl-3-methyl-2-pyridinyl)-2,2-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-ethoxycarbonyl-3-methyl-2-pyridinyl)-2,2-dimethylpiperazine-1-carboxylate is CCOC(=O)c1ccc(C)c(N2CCN(C(=O)OC(C)(C)C)C(C)(C)C2)n1.
What is the InChIKey of tert-butyl 4-(6-ethoxycarbonyl-3-methyl-2-pyridinyl)-2,2-dimethylpiperazine-1-carboxylate?
The InChIKey is LZICNXPFQMZWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-8-26-17(24)15-10-9-14(2)16(21-15)22-11-12-23(20(6,7)13-22)18(25)27-19(3,4)5/h9-10H,8,11-13H2,1-7H3.
What are the key properties of tert-butyl 4-(6-ethoxycarbonyl-3-methyl-2-pyridinyl)-2,2-dimethylpiperazine-1-carboxylate?
tert-butyl 4-(6-ethoxycarbonyl-3-methyl-2-pyridinyl)-2,2-dimethylpiperazine-1-carboxylate has a molecular weight of 377.49 g/mol, XLogP of 3.40, 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-3-methyl-2-pyridinyl)-2,2-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 134296931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).