tert-butyl 4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate

C16H22FN3O4 — CID 155586921

IUPACtert-butyl 4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)n1
InChIInChI=1S/C16H22FN3O4/c1-16(2,3)24-15(22)20-9-7-19(8-10-20)12-6-5-11(14(21)23-4)18-13(12)17/h5-6H,7-10H2,1-4H3
InChIKeyVRQQKXKZFWWVFT-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.06
Rot. Bonds2

About tert-butyl 4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate

tert-butyl 4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate (PubChem CID 155586921) has the molecular formula C16H22FN3O4 and a molecular weight of 339.37 g/mol. Its IUPAC name is tert-butyl 4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate
PubChem CID155586921
Molecular FormulaC16H22FN3O4
Molecular Weight339.37 g/mol
Exact Mass339.16
IUPAC Nametert-butyl 4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)n1
InChIInChI=1S/C16H22FN3O4/c1-16(2,3)24-15(22)20-9-7-19(8-10-20)12-6-5-11(14(21)23-4)18-13(12)17/h5-6H,7-10H2,1-4H3
InChIKeyVRQQKXKZFWWVFT-UHFFFAOYSA-N
XLogP2.06
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate (CID 155586921) is tert-butyl 4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate is COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)n1.
What is the InChIKey of tert-butyl 4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate?
The InChIKey is VRQQKXKZFWWVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O4/c1-16(2,3)24-15(22)20-9-7-19(8-10-20)12-6-5-11(14(21)23-4)18-13(12)17/h5-6H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate?
tert-butyl 4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate has a molecular weight of 339.37 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 155586921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).