tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate

C16H23N3O4 — CID 86679721

IUPACtert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1
InChIInChI=1S/C16H23N3O4/c1-16(2,3)23-15(21)19-9-7-18(8-10-19)12-5-6-13(17-11-12)14(20)22-4/h5-6,11H,7-10H2,1-4H3
InChIKeyYHMGGJCKQSNUID-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.93
Rot. Bonds2

About tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate

tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate (PubChem CID 86679721) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate
PubChem CID86679721
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Nametert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1
InChIInChI=1S/C16H23N3O4/c1-16(2,3)23-15(21)19-9-7-18(8-10-19)12-5-6-13(17-11-12)14(20)22-4/h5-6,11H,7-10H2,1-4H3
InChIKeyYHMGGJCKQSNUID-UHFFFAOYSA-N
XLogP1.93
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.93
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-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate (CID 86679721) is tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate is COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1.
What is the InChIKey of tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate?
The InChIKey is YHMGGJCKQSNUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-16(2,3)23-15(21)19-9-7-18(8-10-19)12-5-6-13(17-11-12)14(20)22-4/h5-6,11H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate?
tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate has a molecular weight of 321.38 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 86679721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).