tert-butyl 4-[3-ethoxycarbonyl-6-(2-fluoro-4-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate

C22H27FN4O4 — CID 58229727

IUPACtert-butyl 4-[3-ethoxycarbonyl-6-(2-fluoro-4-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccnc(F)c2)nc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H27FN4O4/c1-5-30-20(28)16-6-7-17(15-8-9-24-18(23)14-15)25-19(16)26-10-12-27(13-11-26)21(29)31-22(2,3)4/h6-9,14H,5,10-13H2,1-4H3
InChIKeySDTVBOOSFRSVHW-UHFFFAOYSA-N
MW430.48 g/mol
LogP3.52
Rot. Bonds4

About tert-butyl 4-[3-ethoxycarbonyl-6-(2-fluoro-4-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[3-ethoxycarbonyl-6-(2-fluoro-4-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 58229727) has the molecular formula C22H27FN4O4 and a molecular weight of 430.48 g/mol. Its IUPAC name is tert-butyl 4-[3-ethoxycarbonyl-6-(2-fluoro-4-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-ethoxycarbonyl-6-(2-fluoro-4-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID58229727
Molecular FormulaC22H27FN4O4
Molecular Weight430.48 g/mol
Exact Mass430.20
IUPAC Nametert-butyl 4-[3-ethoxycarbonyl-6-(2-fluoro-4-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccnc(F)c2)nc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H27FN4O4/c1-5-30-20(28)16-6-7-17(15-8-9-24-18(23)14-15)25-19(16)26-10-12-27(13-11-26)21(29)31-22(2,3)4/h6-9,14H,5,10-13H2,1-4H3
InChIKeySDTVBOOSFRSVHW-UHFFFAOYSA-N
XLogP3.52
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[3-ethoxycarbonyl-6-(2-fluoro-4-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-ethoxycarbonyl-6-(2-fluoro-4-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate (CID 58229727) is tert-butyl 4-[3-ethoxycarbonyl-6-(2-fluoro-4-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-ethoxycarbonyl-6-(2-fluoro-4-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-ethoxycarbonyl-6-(2-fluoro-4-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate is CCOC(=O)c1ccc(-c2ccnc(F)c2)nc1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-ethoxycarbonyl-6-(2-fluoro-4-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is SDTVBOOSFRSVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O4/c1-5-30-20(28)16-6-7-17(15-8-9-24-18(23)14-15)25-19(16)26-10-12-27(13-11-26)21(29)31-22(2,3)4/h6-9,14H,5,10-13H2,1-4H3.
What are the key properties of tert-butyl 4-[3-ethoxycarbonyl-6-(2-fluoro-4-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[3-ethoxycarbonyl-6-(2-fluoro-4-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 430.48 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-ethoxycarbonyl-6-(2-fluoro-4-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 58229727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).