tert-butyl 3-(4-chloro-2-iodoanilino)piperidine-1-carboxylate

C16H22ClIN2O2 — CID 107632499

IUPACtert-butyl 3-(4-chloro-2-iodoanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2ccc(Cl)cc2I)C1
InChIInChI=1S/C16H22ClIN2O2/c1-16(2,3)22-15(21)20-8-4-5-12(10-20)19-14-7-6-11(17)9-13(14)18/h6-7,9,12,19H,4-5,8,10H2,1-3H3
InChIKeyZOAOKKRTDGIJJI-UHFFFAOYSA-N
MW436.72 g/mol
LogP4.76
Rot. Bonds2

About tert-butyl 3-(4-chloro-2-iodoanilino)piperidine-1-carboxylate

tert-butyl 3-(4-chloro-2-iodoanilino)piperidine-1-carboxylate (PubChem CID 107632499) has the molecular formula C16H22ClIN2O2 and a molecular weight of 436.72 g/mol. Its IUPAC name is tert-butyl 3-(4-chloro-2-iodoanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-chloro-2-iodoanilino)piperidine-1-carboxylate
PubChem CID107632499
Molecular FormulaC16H22ClIN2O2
Molecular Weight436.72 g/mol
Exact Mass436.04
IUPAC Nametert-butyl 3-(4-chloro-2-iodoanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2ccc(Cl)cc2I)C1
InChIInChI=1S/C16H22ClIN2O2/c1-16(2,3)22-15(21)20-8-4-5-12(10-20)19-14-7-6-11(17)9-13(14)18/h6-7,9,12,19H,4-5,8,10H2,1-3H3
InChIKeyZOAOKKRTDGIJJI-UHFFFAOYSA-N
XLogP4.76
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.72
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid
CID 113227118
tert-butyl 3-(3-chloro-2-methylanilino)piperidine-1-carboxylate
CID 103648698
tert-butyl 3-(4-bromo-2-methylanilino)piperidine-1-carboxylate
CID 103648700
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl 3-[(2,4-dichlorophenyl)methylamino]piperidine-1-carboxylate
CID 107241465
tert-butyl 3-(2-chloro-5-cyanoanilino)piperidine-1-carboxylate
CID 103750128
tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate
CID 97056734
tert-butyl (3S)-3-[(2-chloro-5-formyl-4-pyridinyl)amino]piperidine-1-carboxylate
CID 166590506
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl 3-[(4-methyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 63329515
tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate
CID 103625864
tert-butyl (3R)-3-(2-carbamoyl-4-nitroanilino)piperidine-1-carboxylate
CID 124907561

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-chloro-2-iodoanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-chloro-2-iodoanilino)piperidine-1-carboxylate (CID 107632499) is tert-butyl 3-(4-chloro-2-iodoanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-chloro-2-iodoanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-chloro-2-iodoanilino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Nc2ccc(Cl)cc2I)C1.
What is the InChIKey of tert-butyl 3-(4-chloro-2-iodoanilino)piperidine-1-carboxylate?
The InChIKey is ZOAOKKRTDGIJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClIN2O2/c1-16(2,3)22-15(21)20-8-4-5-12(10-20)19-14-7-6-11(17)9-13(14)18/h6-7,9,12,19H,4-5,8,10H2,1-3H3.
What are the key properties of tert-butyl 3-(4-chloro-2-iodoanilino)piperidine-1-carboxylate?
tert-butyl 3-(4-chloro-2-iodoanilino)piperidine-1-carboxylate has a molecular weight of 436.72 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-chloro-2-iodoanilino)piperidine-1-carboxylate is sourced from PubChem (CID 107632499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).