tert-butyl 4-(3-fluoro-5-formylphenoxy)piperidine-1-carboxylate

C17H22FNO4 — CID 86666498

IUPACtert-butyl 4-(3-fluoro-5-formylphenoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(F)cc(C=O)c2)CC1
InChIInChI=1S/C17H22FNO4/c1-17(2,3)23-16(21)19-6-4-14(5-7-19)22-15-9-12(11-20)8-13(18)10-15/h8-11,14H,4-7H2,1-3H3
InChIKeyZZRPUZHGSCEIEJ-UHFFFAOYSA-N
MW323.36 g/mol
LogP3.42
Rot. Bonds3

About tert-butyl 4-(3-fluoro-5-formylphenoxy)piperidine-1-carboxylate

tert-butyl 4-(3-fluoro-5-formylphenoxy)piperidine-1-carboxylate (PubChem CID 86666498) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is tert-butyl 4-(3-fluoro-5-formylphenoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-fluoro-5-formylphenoxy)piperidine-1-carboxylate
PubChem CID86666498
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Nametert-butyl 4-(3-fluoro-5-formylphenoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(F)cc(C=O)c2)CC1
InChIInChI=1S/C17H22FNO4/c1-17(2,3)23-16(21)19-6-4-14(5-7-19)22-15-9-12(11-20)8-13(18)10-15/h8-11,14H,4-7H2,1-3H3
InChIKeyZZRPUZHGSCEIEJ-UHFFFAOYSA-N
XLogP3.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate
CID 11779039
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl 4-[4-[(E)-3-oxoprop-1-enyl]phenoxy]piperidine-1-carboxylate
CID 142898406
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl 3-(3-amino-5-fluorophenoxy)piperidine-1-carboxylate
CID 57433448
tert-butyl 4-(4-amino-2,3,5,6-tetradeuteriophenoxy)piperidine-1-carboxylate
CID 165111874
tert-butyl 4-[(5-methyl-3-pyridinyl)oxy]piperidine-1-carboxylate
CID 145472944
tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate
CID 18700263
tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772
tert-butyl 4-(2-amino-6-fluorophenoxy)piperidine-1-carboxylate
CID 53255951
tert-butyl 4-[3-[1-[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate
CID 166087152

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-fluoro-5-formylphenoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-fluoro-5-formylphenoxy)piperidine-1-carboxylate (CID 86666498) is tert-butyl 4-(3-fluoro-5-formylphenoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-fluoro-5-formylphenoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-fluoro-5-formylphenoxy)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc(F)cc(C=O)c2)CC1.
What is the InChIKey of tert-butyl 4-(3-fluoro-5-formylphenoxy)piperidine-1-carboxylate?
The InChIKey is ZZRPUZHGSCEIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-17(2,3)23-16(21)19-6-4-14(5-7-19)22-15-9-12(11-20)8-13(18)10-15/h8-11,14H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(3-fluoro-5-formylphenoxy)piperidine-1-carboxylate?
tert-butyl 4-(3-fluoro-5-formylphenoxy)piperidine-1-carboxylate has a molecular weight of 323.36 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-fluoro-5-formylphenoxy)piperidine-1-carboxylate is sourced from PubChem (CID 86666498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).