tert-butyl 4-[[1-[(4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate

C22H27FN2O4 — CID 56639745

IUPACtert-butyl 4-[[1-[(4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccn(Cc3ccc(F)cc3)c(=O)c2)CC1
InChIInChI=1S/C22H27FN2O4/c1-22(2,3)29-21(27)24-11-8-18(9-12-24)28-19-10-13-25(20(26)14-19)15-16-4-6-17(23)7-5-16/h4-7,10,13-14,18H,8-9,11-12,15H2,1-3H3
InChIKeyVSZUEBNMBMTICY-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.81
Rot. Bonds4

About tert-butyl 4-[[1-[(4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate

tert-butyl 4-[[1-[(4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 56639745) has the molecular formula C22H27FN2O4 and a molecular weight of 402.47 g/mol. Its IUPAC name is tert-butyl 4-[[1-[(4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[(4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate
PubChem CID56639745
Molecular FormulaC22H27FN2O4
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC Nametert-butyl 4-[[1-[(4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccn(Cc3ccc(F)cc3)c(=O)c2)CC1
InChIInChI=1S/C22H27FN2O4/c1-22(2,3)29-21(27)24-11-8-18(9-12-24)28-19-10-13-25(20(26)14-19)15-16-4-6-17(23)7-5-16/h4-7,10,13-14,18H,8-9,11-12,15H2,1-3H3
InChIKeyVSZUEBNMBMTICY-UHFFFAOYSA-N
XLogP3.81
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[(4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[(4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate (CID 56639745) is tert-butyl 4-[[1-[(4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[(4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[(4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccn(Cc3ccc(F)cc3)c(=O)c2)CC1.
What is the InChIKey of tert-butyl 4-[[1-[(4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate?
The InChIKey is VSZUEBNMBMTICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O4/c1-22(2,3)29-21(27)24-11-8-18(9-12-24)28-19-10-13-25(20(26)14-19)15-16-4-6-17(23)7-5-16/h4-7,10,13-14,18H,8-9,11-12,15H2,1-3H3.
What are the key properties of tert-butyl 4-[[1-[(4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate?
tert-butyl 4-[[1-[(4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 402.47 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[(4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 56639745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).