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

C14H19IN2O5 — CID 170312328

IUPAC2-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(C(=O)O)co2)CC1I
InChIInChI=1S/C14H19IN2O5/c1-14(2,3)22-13(20)17-5-4-8(6-10(17)15)11-16-9(7-21-11)12(18)19/h7-8,10H,4-6H2,1-3H3,(H,18,19)
InChIKeyNESWLNSCERKLQE-UHFFFAOYSA-N
MW422.22 g/mol
LogP3.25
Rot. Bonds2

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

2-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylic acid (PubChem CID 170312328) has the molecular formula C14H19IN2O5 and a molecular weight of 422.22 g/mol. Its IUPAC name is 2-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylic acid
PubChem CID170312328
Molecular FormulaC14H19IN2O5
Molecular Weight422.22 g/mol
Exact Mass422.03
IUPAC Name2-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(C(=O)O)co2)CC1I
InChIInChI=1S/C14H19IN2O5/c1-14(2,3)22-13(20)17-5-4-8(6-10(17)15)11-16-9(7-21-11)12(18)19/h7-8,10H,4-6H2,1-3H3,(H,18,19)
InChIKeyNESWLNSCERKLQE-UHFFFAOYSA-N
XLogP3.25
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.22
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 2-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate
CID 170312323
2-(1-tert-butylpiperidin-4-yl)-1,3-oxazole-4-carboxylic acid
CID 59035438
methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate
CID 67460578
2-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,3-oxazole-4-carboxylic acid
CID 11954900
2-[(1R,2S)-2-methylcyclopropyl]-1,3-oxazole-4-carboxylic acid
CID 94379394
ethane;2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethynyl]-1,3-oxazole-4-carboxylic acid
CID 143320222
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-2-carboxylic acid
CID 45073940
tert-butyl (1R,5R,6S)-6-hydroxy-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 131017793
tert-butyl 2-iodo-3-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 67492244
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 178131740
tert-butyl (2R)-2-[(2S)-oxiran-2-yl]azetidine-1-carboxylate
CID 58697632
tert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 178086462

Frequently Asked Questions

What is the IUPAC name of 2-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylic acid (CID 170312328) is 2-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC(c2nc(C(=O)O)co2)CC1I.
What is the InChIKey of 2-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is NESWLNSCERKLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IN2O5/c1-14(2,3)22-13(20)17-5-4-8(6-10(17)15)11-16-9(7-21-11)12(18)19/h7-8,10H,4-6H2,1-3H3,(H,18,19).
What are the key properties of 2-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylic acid?
2-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 422.22 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 170312328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).