tert-butyl 4-(6-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate

C17H25N3O4 — CID 66545194

IUPACtert-butyl 4-(6-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
SMILESCCOC(=O)c1cccc(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C17H25N3O4/c1-5-23-15(21)13-7-6-8-14(18-13)19-9-11-20(12-10-19)16(22)24-17(2,3)4/h6-8H,5,9-12H2,1-4H3
InChIKeyAZNAPGCOZCKSHN-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.32
Rot. Bonds3

About tert-butyl 4-(6-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate

tert-butyl 4-(6-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 66545194) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is tert-butyl 4-(6-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
PubChem CID66545194
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Nametert-butyl 4-(6-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
SMILESCCOC(=O)c1cccc(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C17H25N3O4/c1-5-23-15(21)13-7-6-8-14(18-13)19-9-11-20(12-10-19)16(22)24-17(2,3)4/h6-8H,5,9-12H2,1-4H3
InChIKeyAZNAPGCOZCKSHN-UHFFFAOYSA-N
XLogP2.32
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.32
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-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate (CID 66545194) is tert-butyl 4-(6-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate is CCOC(=O)c1cccc(N2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-(6-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is AZNAPGCOZCKSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-5-23-15(21)13-7-6-8-14(18-13)19-9-11-20(12-10-19)16(22)24-17(2,3)4/h6-8H,5,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-(6-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate?
tert-butyl 4-(6-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 2.32, 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-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 66545194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).