methyl 2-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate

C15H21IN2O5 — CID 170312323

IUPACmethyl 2-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(C2CCN(C(=O)OC(C)(C)C)C(I)C2)n1
InChIInChI=1S/C15H21IN2O5/c1-15(2,3)23-14(20)18-6-5-9(7-11(18)16)12-17-10(8-22-12)13(19)21-4/h8-9,11H,5-7H2,1-4H3
InChIKeyOJGPSFIIPGIMLT-UHFFFAOYSA-N
MW436.25 g/mol
LogP3.34
Rot. Bonds2

About methyl 2-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate

methyl 2-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate (PubChem CID 170312323) has the molecular formula C15H21IN2O5 and a molecular weight of 436.25 g/mol. Its IUPAC name is methyl 2-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate
PubChem CID170312323
Molecular FormulaC15H21IN2O5
Molecular Weight436.25 g/mol
Exact Mass436.05
IUPAC Namemethyl 2-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(C2CCN(C(=O)OC(C)(C)C)C(I)C2)n1
InChIInChI=1S/C15H21IN2O5/c1-15(2,3)23-14(20)18-6-5-9(7-11(18)16)12-17-10(8-22-12)13(19)21-4/h8-9,11H,5-7H2,1-4H3
InChIKeyOJGPSFIIPGIMLT-UHFFFAOYSA-N
XLogP3.34
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.25
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylic acid
CID 170312328
methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate
CID 67460578
tert-butyl 4-(4-methoxycarbonylphenyl)-2-methylpiperidine-1-carboxylate
CID 177300820
2-(1-tert-butylpiperidin-4-yl)-1,3-oxazole-4-carboxylic acid
CID 59035438
methyl 2-[2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate
CID 24862308
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate
CID 154791356
methyl 2-[2-[2-[2-[2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-oxazol-4-yl]-1,3-oxazol-4-yl]-1,3-oxazol-4-yl]-1,3-oxazol-4-yl]-1,3-oxazole-4-carboxylate
CID 24862354
tert-butyl (1R,5R,6S)-6-hydroxy-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 131017793
methyl 5-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxylate
CID 10542976
tert-butyl (1R)-5-(6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
CID 176817106
tert-butyl 2-iodo-3-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 67492244
methyl 4-[(2S,4S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxypyridine-2-carboxylate
CID 164602078

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate (CID 170312323) is methyl 2-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate is COC(=O)c1coc(C2CCN(C(=O)OC(C)(C)C)C(I)C2)n1.
What is the InChIKey of methyl 2-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate?
The InChIKey is OJGPSFIIPGIMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21IN2O5/c1-15(2,3)23-14(20)18-6-5-9(7-11(18)16)12-17-10(8-22-12)13(19)21-4/h8-9,11H,5-7H2,1-4H3.
What are the key properties of methyl 2-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate?
methyl 2-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate has a molecular weight of 436.25 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 170312323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).