tert-butyl 3-(4-fluorophenyl)-4-iodo-2-(1,2-oxazol-5-yl)piperidine-1-carboxylate

C19H22FIN2O3 — CID 69206334

IUPACtert-butyl 3-(4-fluorophenyl)-4-iodo-2-(1,2-oxazol-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(I)C(c2ccc(F)cc2)C1c1ccno1
InChIInChI=1S/C19H22FIN2O3/c1-19(2,3)25-18(24)23-11-9-14(21)16(12-4-6-13(20)7-5-12)17(23)15-8-10-22-26-15/h4-8,10,14,16-17H,9,11H2,1-3H3
InChIKeyINQGMEBFIXEJJX-UHFFFAOYSA-N
MW472.30 g/mol
LogP5.08
Rot. Bonds2

About tert-butyl 3-(4-fluorophenyl)-4-iodo-2-(1,2-oxazol-5-yl)piperidine-1-carboxylate

tert-butyl 3-(4-fluorophenyl)-4-iodo-2-(1,2-oxazol-5-yl)piperidine-1-carboxylate (PubChem CID 69206334) has the molecular formula C19H22FIN2O3 and a molecular weight of 472.30 g/mol. Its IUPAC name is tert-butyl 3-(4-fluorophenyl)-4-iodo-2-(1,2-oxazol-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-fluorophenyl)-4-iodo-2-(1,2-oxazol-5-yl)piperidine-1-carboxylate
PubChem CID69206334
Molecular FormulaC19H22FIN2O3
Molecular Weight472.30 g/mol
Exact Mass472.07
IUPAC Nametert-butyl 3-(4-fluorophenyl)-4-iodo-2-(1,2-oxazol-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(I)C(c2ccc(F)cc2)C1c1ccno1
InChIInChI=1S/C19H22FIN2O3/c1-19(2,3)25-18(24)23-11-9-14(21)16(12-4-6-13(20)7-5-12)17(23)15-8-10-22-26-15/h4-8,10,14,16-17H,9,11H2,1-3H3
InChIKeyINQGMEBFIXEJJX-UHFFFAOYSA-N
XLogP5.08
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.30
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 135283904
tert-butyl (2S,3R)-2-(4-fluorophenyl)-3-nitropiperidine-1-carboxylate
CID 46951293
tert-butyl (2R,3S)-3-amino-2-(4-aminophenyl)pyrrolidine-1-carboxylate
CID 125453489
4-[3-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 83855972
tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
CID 66684612
tert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 178086462
tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 69060656
tert-butyl 2-(4-fluorophenyl)-4-methylsulfonyloxypiperidine-1-carboxylate
CID 87564416
tert-butyl (2R,4R)-4-(4-aminophenyl)-2-methylpiperidine-1-carboxylate
CID 97305072
(2S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 175438631
tert-butyl 3-(aminomethyl)-2-(4-methylphenyl)pyrrolidine-1-carboxylate
CID 84814865
tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylate
CID 175932519

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-fluorophenyl)-4-iodo-2-(1,2-oxazol-5-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-fluorophenyl)-4-iodo-2-(1,2-oxazol-5-yl)piperidine-1-carboxylate (CID 69206334) is tert-butyl 3-(4-fluorophenyl)-4-iodo-2-(1,2-oxazol-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-fluorophenyl)-4-iodo-2-(1,2-oxazol-5-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-fluorophenyl)-4-iodo-2-(1,2-oxazol-5-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(I)C(c2ccc(F)cc2)C1c1ccno1.
What is the InChIKey of tert-butyl 3-(4-fluorophenyl)-4-iodo-2-(1,2-oxazol-5-yl)piperidine-1-carboxylate?
The InChIKey is INQGMEBFIXEJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FIN2O3/c1-19(2,3)25-18(24)23-11-9-14(21)16(12-4-6-13(20)7-5-12)17(23)15-8-10-22-26-15/h4-8,10,14,16-17H,9,11H2,1-3H3.
What are the key properties of tert-butyl 3-(4-fluorophenyl)-4-iodo-2-(1,2-oxazol-5-yl)piperidine-1-carboxylate?
tert-butyl 3-(4-fluorophenyl)-4-iodo-2-(1,2-oxazol-5-yl)piperidine-1-carboxylate has a molecular weight of 472.30 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-fluorophenyl)-4-iodo-2-(1,2-oxazol-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 69206334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).