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

C22H27FN4O4 — CID 123481592

IUPACtert-butyl 4-[[1-[(3-fluorophenyl)methyl]-3-nitroso-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccn(Cc3cccc(F)c3)c(=O)c2N=O)CC1
InChIInChI=1S/C22H27FN4O4/c1-22(2,3)31-21(29)26-11-9-25(10-12-26)15-17-7-8-27(20(28)19(17)24-30)14-16-5-4-6-18(23)13-16/h4-8,13H,9-12,14-15H2,1-3H3
InChIKeyYIECVFFLJXXZOU-UHFFFAOYSA-N
MW430.48 g/mol
LogP3.49
Rot. Bonds5

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

tert-butyl 4-[[1-[(3-fluorophenyl)methyl]-3-nitroso-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 123481592) has the molecular formula C22H27FN4O4 and a molecular weight of 430.48 g/mol. Its IUPAC name is tert-butyl 4-[[1-[(3-fluorophenyl)methyl]-3-nitroso-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[(3-fluorophenyl)methyl]-3-nitroso-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID123481592
Molecular FormulaC22H27FN4O4
Molecular Weight430.48 g/mol
Exact Mass430.20
IUPAC Nametert-butyl 4-[[1-[(3-fluorophenyl)methyl]-3-nitroso-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccn(Cc3cccc(F)c3)c(=O)c2N=O)CC1
InChIInChI=1S/C22H27FN4O4/c1-22(2,3)31-21(29)26-11-9-25(10-12-26)15-17-7-8-27(20(28)19(17)24-30)14-16-5-4-6-18(23)13-16/h4-8,13H,9-12,14-15H2,1-3H3
InChIKeyYIECVFFLJXXZOU-UHFFFAOYSA-N
XLogP3.49
TPSA84.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[1-[(3-fluorophenyl)methyl]-3-nitroso-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[4-[(2-Fluorophenyl)methyl]piperazine-1-carbonyl]-1-methylpyridin-2-one
CID 75460684
tert-butyl (2S,3R)-2-(4-fluorophenyl)-6-methyl-3-nitro-3,4-dihydro-2H-pyridine-1-carboxylate
CID 102460314
tert-butyl (2S,3R)-2-(3-fluorophenyl)-6-methyl-3-nitro-3,4-dihydro-2H-pyridine-1-carboxylate
CID 102460315
Tert-butyl 4-[3-bromo-1-[(3-fluorophenyl)methyl]-2-oxo-4-pyridinyl]piperazine-1-carboxylate
CID 22050958
4-(4-Fluoro-benzyl)-3-oxo-piperazine-1-carboxylic Acid tert-Butyl Ester
CID 23526830
Tert-butyl 4-[[1-[(3-fluorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 52932757
Tert-butyl 4-[[1-[(2-fluorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 52932758
Methyl 4-[[1-[(4-fluorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 52935970
Methyl 4-[[1-[(3-fluorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 52936181
Methyl 4-[[1-[(2-fluorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 52936182
Ethyl 4-[[1-[(4-fluorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 52936183
Ethyl 4-[[1-[(3-fluorophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 52936184

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[(3-fluorophenyl)methyl]-3-nitroso-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[(3-fluorophenyl)methyl]-3-nitroso-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 123481592) is tert-butyl 4-[[1-[(3-fluorophenyl)methyl]-3-nitroso-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[(3-fluorophenyl)methyl]-3-nitroso-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[(3-fluorophenyl)methyl]-3-nitroso-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccn(Cc3cccc(F)c3)c(=O)c2N=O)CC1.
What is the InChIKey of tert-butyl 4-[[1-[(3-fluorophenyl)methyl]-3-nitroso-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is YIECVFFLJXXZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O4/c1-22(2,3)31-21(29)26-11-9-25(10-12-26)15-17-7-8-27(20(28)19(17)24-30)14-16-5-4-6-18(23)13-16/h4-8,13H,9-12,14-15H2,1-3H3.
What are the key properties of tert-butyl 4-[[1-[(3-fluorophenyl)methyl]-3-nitroso-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[1-[(3-fluorophenyl)methyl]-3-nitroso-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 430.48 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[(3-fluorophenyl)methyl]-3-nitroso-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 123481592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).