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

C17H24FN3O4 — CID 171486281

IUPACtert-butyl (3R)-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)C[C@H]2C)c(F)n1
InChIInChI=1S/C17H24FN3O4/c1-11-10-20(16(23)25-17(2,3)4)8-9-21(11)13-7-6-12(15(22)24-5)19-14(13)18/h6-7,11H,8-10H2,1-5H3/t11-/m1/s1
InChIKeyANOLMZAMJAEIKM-LLVKDONJSA-N
MW353.39 g/mol
LogP2.45
Rot. Bonds2

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

tert-butyl (3R)-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate (PubChem CID 171486281) has the molecular formula C17H24FN3O4 and a molecular weight of 353.39 g/mol. Its IUPAC name is tert-butyl (3R)-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate
PubChem CID171486281
Molecular FormulaC17H24FN3O4
Molecular Weight353.39 g/mol
Exact Mass353.18
IUPAC Nametert-butyl (3R)-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)C[C@H]2C)c(F)n1
InChIInChI=1S/C17H24FN3O4/c1-11-10-20(16(23)25-17(2,3)4)8-9-21(11)13-7-6-12(15(22)24-5)19-14(13)18/h6-7,11H,8-10H2,1-5H3/t11-/m1/s1
InChIKeyANOLMZAMJAEIKM-LLVKDONJSA-N
XLogP2.45
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 52.45
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 (3R)-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate (CID 171486281) is tert-butyl (3R)-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate is COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)C[C@H]2C)c(F)n1.
What is the InChIKey of tert-butyl (3R)-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate?
The InChIKey is ANOLMZAMJAEIKM-LLVKDONJSA-N. The full InChI is InChI=1S/C17H24FN3O4/c1-11-10-20(16(23)25-17(2,3)4)8-9-21(11)13-7-6-12(15(22)24-5)19-14(13)18/h6-7,11H,8-10H2,1-5H3/t11-/m1/s1.
What are the key properties of tert-butyl (3R)-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate has a molecular weight of 353.39 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-(2-fluoro-6-methoxycarbonyl-3-pyridinyl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 171486281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).