tert-butyl 4-[[1-[(2-fluorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate

C22H28FN3O4 — CID 52932758

IUPACtert-butyl 4-[[1-[(2-fluorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccn(Cc3ccccc3F)c(=O)c2O)CC1
InChIInChI=1S/C22H28FN3O4/c1-22(2,3)30-21(29)25-12-10-24(11-13-25)14-17-8-9-26(20(28)19(17)27)15-16-6-4-5-7-18(16)23/h4-9,27H,10-15H2,1-3H3
InChIKeyWJXYVULCZQMYRP-UHFFFAOYSA-N
MW417.48 g/mol
LogP2.79
Rot. Bonds4

About tert-butyl 4-[[1-[(2-fluorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[1-[(2-fluorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 52932758) has the molecular formula C22H28FN3O4 and a molecular weight of 417.48 g/mol. Its IUPAC name is tert-butyl 4-[[1-[(2-fluorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[(2-fluorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID52932758
Molecular FormulaC22H28FN3O4
Molecular Weight417.48 g/mol
Exact Mass417.21
IUPAC Nametert-butyl 4-[[1-[(2-fluorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccn(Cc3ccccc3F)c(=O)c2O)CC1
InChIInChI=1S/C22H28FN3O4/c1-22(2,3)30-21(29)25-12-10-24(11-13-25)14-17-8-9-26(20(28)19(17)27)15-16-6-4-5-7-18(16)23/h4-9,27H,10-15H2,1-3H3
InChIKeyWJXYVULCZQMYRP-UHFFFAOYSA-N
XLogP2.79
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[(2-fluorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[(2-fluorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 52932758) is tert-butyl 4-[[1-[(2-fluorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[(2-fluorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[(2-fluorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccn(Cc3ccccc3F)c(=O)c2O)CC1.
What is the InChIKey of tert-butyl 4-[[1-[(2-fluorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is WJXYVULCZQMYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O4/c1-22(2,3)30-21(29)25-12-10-24(11-13-25)14-17-8-9-26(20(28)19(17)27)15-16-6-4-5-7-18(16)23/h4-9,27H,10-15H2,1-3H3.
What are the key properties of tert-butyl 4-[[1-[(2-fluorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[1-[(2-fluorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 417.48 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[(2-fluorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 52932758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).