tert-butyl 4-(4-fluoro-2-isocyanatophenoxy)piperidine-1-carboxylate

C17H21FN2O4 — CID 169353985

IUPACtert-butyl 4-(4-fluoro-2-isocyanatophenoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(F)cc2N=C=O)CC1
InChIInChI=1S/C17H21FN2O4/c1-17(2,3)24-16(22)20-8-6-13(7-9-20)23-15-5-4-12(18)10-14(15)19-11-21/h4-5,10,13H,6-9H2,1-3H3
InChIKeySNQCRFIZQMCAAQ-UHFFFAOYSA-N
MW336.36 g/mol
LogP3.57
Rot. Bonds3

About tert-butyl 4-(4-fluoro-2-isocyanatophenoxy)piperidine-1-carboxylate

tert-butyl 4-(4-fluoro-2-isocyanatophenoxy)piperidine-1-carboxylate (PubChem CID 169353985) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is tert-butyl 4-(4-fluoro-2-isocyanatophenoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-fluoro-2-isocyanatophenoxy)piperidine-1-carboxylate
PubChem CID169353985
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Nametert-butyl 4-(4-fluoro-2-isocyanatophenoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(F)cc2N=C=O)CC1
InChIInChI=1S/C17H21FN2O4/c1-17(2,3)24-16(22)20-8-6-13(7-9-20)23-15-5-4-12(18)10-14(15)19-11-21/h4-5,10,13H,6-9H2,1-3H3
InChIKeySNQCRFIZQMCAAQ-UHFFFAOYSA-N
XLogP3.57
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]piperidine-1-carboxylate
CID 169339798
tert-butyl 4-[2-(acetyloxymethyl)-4-fluorophenoxy]piperidine-1-carboxylate
CID 67528811
tert-butyl 3-(4-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate
CID 75993955
tert-butyl 3-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]pyrrolidine-1-carboxylate
CID 169340194
tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate
CID 159393378
tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate
CID 156598232
tert-butyl 4-(3-chloro-2-fluoro-5-methylphenoxy)piperidine-1-carboxylate
CID 118359717
tert-butyl 4-(2-fluoro-3-nitrophenoxy)piperidine-1-carboxylate
CID 118429685
dimethyl 1-[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]azepine-2,3-dicarboxylate
CID 168648424
tert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]piperidine-1-carboxylate
CID 168559188
tert-butyl 4-(4-amino-2-propan-2-ylphenoxy)piperidine-1-carboxylate
CID 18542592
tert-butyl 3-[2-[(3-chloro-2-hydroxypropyl)amino]-4-fluorophenoxy]pyrrolidine-1-carboxylate
CID 168639142

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-fluoro-2-isocyanatophenoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-fluoro-2-isocyanatophenoxy)piperidine-1-carboxylate (CID 169353985) is tert-butyl 4-(4-fluoro-2-isocyanatophenoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-fluoro-2-isocyanatophenoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-fluoro-2-isocyanatophenoxy)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(F)cc2N=C=O)CC1.
What is the InChIKey of tert-butyl 4-(4-fluoro-2-isocyanatophenoxy)piperidine-1-carboxylate?
The InChIKey is SNQCRFIZQMCAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O4/c1-17(2,3)24-16(22)20-8-6-13(7-9-20)23-15-5-4-12(18)10-14(15)19-11-21/h4-5,10,13H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(4-fluoro-2-isocyanatophenoxy)piperidine-1-carboxylate?
tert-butyl 4-(4-fluoro-2-isocyanatophenoxy)piperidine-1-carboxylate has a molecular weight of 336.36 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-fluoro-2-isocyanatophenoxy)piperidine-1-carboxylate is sourced from PubChem (CID 169353985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).