tert-butyl 4-[[2-fluoro-6-(5-formylfuran-2-yl)anilino]methyl]piperidine-1-carboxylate

C22H27FN2O4 — CID 169334019

IUPACtert-butyl 4-[[2-fluoro-6-(5-formylfuran-2-yl)anilino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2c(F)cccc2-c2ccc(C=O)o2)CC1
InChIInChI=1S/C22H27FN2O4/c1-22(2,3)29-21(27)25-11-9-15(10-12-25)13-24-20-17(5-4-6-18(20)23)19-8-7-16(14-26)28-19/h4-8,14-15,24H,9-13H2,1-3H3
InChIKeyMTDWAGTZBUFMIQ-UHFFFAOYSA-N
MW402.47 g/mol
LogP4.96
Rot. Bonds5

About tert-butyl 4-[[2-fluoro-6-(5-formylfuran-2-yl)anilino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[2-fluoro-6-(5-formylfuran-2-yl)anilino]methyl]piperidine-1-carboxylate (PubChem CID 169334019) has the molecular formula C22H27FN2O4 and a molecular weight of 402.47 g/mol. Its IUPAC name is tert-butyl 4-[[2-fluoro-6-(5-formylfuran-2-yl)anilino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-fluoro-6-(5-formylfuran-2-yl)anilino]methyl]piperidine-1-carboxylate
PubChem CID169334019
Molecular FormulaC22H27FN2O4
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC Nametert-butyl 4-[[2-fluoro-6-(5-formylfuran-2-yl)anilino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2c(F)cccc2-c2ccc(C=O)o2)CC1
InChIInChI=1S/C22H27FN2O4/c1-22(2,3)29-21(27)25-11-9-15(10-12-25)13-24-20-17(5-4-6-18(20)23)19-8-7-16(14-26)28-19/h4-8,14-15,24H,9-13H2,1-3H3
InChIKeyMTDWAGTZBUFMIQ-UHFFFAOYSA-N
XLogP4.96
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-fluoro-6-(5-formylfuran-2-yl)anilino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-fluoro-6-(5-formylfuran-2-yl)anilino]methyl]piperidine-1-carboxylate (CID 169334019) is tert-butyl 4-[[2-fluoro-6-(5-formylfuran-2-yl)anilino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-fluoro-6-(5-formylfuran-2-yl)anilino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-fluoro-6-(5-formylfuran-2-yl)anilino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNc2c(F)cccc2-c2ccc(C=O)o2)CC1.
What is the InChIKey of tert-butyl 4-[[2-fluoro-6-(5-formylfuran-2-yl)anilino]methyl]piperidine-1-carboxylate?
The InChIKey is MTDWAGTZBUFMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O4/c1-22(2,3)29-21(27)25-11-9-15(10-12-25)13-24-20-17(5-4-6-18(20)23)19-8-7-16(14-26)28-19/h4-8,14-15,24H,9-13H2,1-3H3.
What are the key properties of tert-butyl 4-[[2-fluoro-6-(5-formylfuran-2-yl)anilino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-fluoro-6-(5-formylfuran-2-yl)anilino]methyl]piperidine-1-carboxylate has a molecular weight of 402.47 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-fluoro-6-(5-formylfuran-2-yl)anilino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 169334019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).