2-(azetidin-3-yl)-6-chloropyridine;tert-butyl 3-(6-chloro-2-pyridinyl)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;2-chloro-6-iodopyridine;2-chloro-6-(1-methylazetidin-3-yl)pyridine

C43H54Cl4I2N8O4 — CID 159384378

IUPAC2-(azetidin-3-yl)-6-chloropyridine;tert-butyl 3-(6-chloro-2-pyridinyl)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;2-chloro-6-iodopyridine;2-chloro-6-(1-methylazetidin-3-yl)pyridine
SMILESCC(C)(C)OC(=O)N1CC(I)C1.CC(C)(C)OC(=O)N1CC(c2cccc(Cl)n2)C1.CN1CC(c2cccc(Cl)n2)C1.Clc1cccc(C2CNC2)n1.Clc1cccc(I)n1
InChIInChI=1S/C13H17ClN2O2.C9H11ClN2.C8H9ClN2.C8H14INO2.C5H3ClIN/c1-13(2,3)18-12(17)16-7-9(8-16)10-5-4-6-11(14)15-10;1-12-5-7(6-12)8-3-2-4-9(10)11-8;9-8-3-1-2-7(11-8)6-4-10-5-6;1-8(2,3)12-7(11)10-4-6(9)5-10;6-4-2-1-3-5(7)8-4/h4-6,9H,7-8H2,1-3H3;2-4,7H,5-6H2,1H3;1-3,6,10H,4-5H2;6H,4-5H2,1-3H3;1-3H
InChIKeyLLHSYQFVMOHYEM-UHFFFAOYSA-N
MW1142.58 g/mol
LogP10.64
Rot. Bonds3

About 2-(azetidin-3-yl)-6-chloropyridine;tert-butyl 3-(6-chloro-2-pyridinyl)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;2-chloro-6-iodopyridine;2-chloro-6-(1-methylazetidin-3-yl)pyridine

2-(azetidin-3-yl)-6-chloropyridine;tert-butyl 3-(6-chloro-2-pyridinyl)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;2-chloro-6-iodopyridine;2-chloro-6-(1-methylazetidin-3-yl)pyridine (PubChem CID 159384378) has the molecular formula C43H54Cl4I2N8O4 and a molecular weight of 1142.58 g/mol. Its IUPAC name is 2-(azetidin-3-yl)-6-chloropyridine;tert-butyl 3-(6-chloro-2-pyridinyl)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;2-chloro-6-iodopyridine;2-chloro-6-(1-methylazetidin-3-yl)pyridine.

Molecular Properties

Compound Name2-(azetidin-3-yl)-6-chloropyridine;tert-butyl 3-(6-chloro-2-pyridinyl)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;2-chloro-6-iodopyridine;2-chloro-6-(1-methylazetidin-3-yl)pyridine
PubChem CID159384378
Molecular FormulaC43H54Cl4I2N8O4
Molecular Weight1142.58 g/mol
Exact Mass1140.11
IUPAC Name2-(azetidin-3-yl)-6-chloropyridine;tert-butyl 3-(6-chloro-2-pyridinyl)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;2-chloro-6-iodopyridine;2-chloro-6-(1-methylazetidin-3-yl)pyridine
SMILESCC(C)(C)OC(=O)N1CC(I)C1.CC(C)(C)OC(=O)N1CC(c2cccc(Cl)n2)C1.CN1CC(c2cccc(Cl)n2)C1.Clc1cccc(C2CNC2)n1.Clc1cccc(I)n1
InChIInChI=1S/C13H17ClN2O2.C9H11ClN2.C8H9ClN2.C8H14INO2.C5H3ClIN/c1-13(2,3)18-12(17)16-7-9(8-16)10-5-4-6-11(14)15-10;1-12-5-7(6-12)8-3-2-4-9(10)11-8;9-8-3-1-2-7(11-8)6-4-10-5-6;1-8(2,3)12-7(11)10-4-6(9)5-10;6-4-2-1-3-5(7)8-4/h4-6,9H,7-8H2,1-3H3;2-4,7H,5-6H2,1H3;1-3,6,10H,4-5H2;6H,4-5H2,1-3H3;1-3H
InChIKeyLLHSYQFVMOHYEM-UHFFFAOYSA-N
XLogP10.64
TPSA125.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001142.58
LogP ≤ 510.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-(azetidin-3-yl)-6-chloropyridine;tert-butyl 3-(6-chloro-2-pyridinyl)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;2-chloro-6-iodopyridine;2-chloro-6-(1-methylazetidin-3-yl)pyridine with MolForge

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Related Compounds

tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090
tert-butyl 3-(1,8-naphthyridin-2-yl)azetidine-1-carboxylate
CID 66641449
tert-butyl (1R)-1-(6-chloro-2-pyridinyl)-2,2-difluoro-6-azaspiro[2.5]octane-6-carboxylate
CID 156736141
tert-butyl (1R,5S)-6-(6-chloro-2-pyridinyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175754847
tert-butyl 3-(3-iodo-1H-pyrazol-5-yl)azetidine-1-carboxylate
CID 90292754
tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate
CID 140882194
tert-butyl (5R)-4-(6-chloro-2-pyridinyl)-5,6-dimethyl-1,4-diazepane-1-carboxylate
CID 167093707
tert-butyl 3-[(6-chloropyrazolo[3,4-b]pyridin-2-yl)methyl]azetidine-1-carboxylate
CID 177223171
tert-butyl 4-[[(6-chloro-2-pyridinyl)amino]carbamoyl]piperidine-1-carboxylate
CID 84819019
4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid
CID 110162076
tert-butyl 3-(6-methylpyridazin-3-yl)azetidine-1-carboxylate
CID 168895574
tert-butyl 3-[7-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-2-yl]azetidine-1-carboxylate
CID 174181840

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yl)-6-chloropyridine;tert-butyl 3-(6-chloro-2-pyridinyl)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;2-chloro-6-iodopyridine;2-chloro-6-(1-methylazetidin-3-yl)pyridine?
The IUPAC name of 2-(azetidin-3-yl)-6-chloropyridine;tert-butyl 3-(6-chloro-2-pyridinyl)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;2-chloro-6-iodopyridine;2-chloro-6-(1-methylazetidin-3-yl)pyridine (CID 159384378) is 2-(azetidin-3-yl)-6-chloropyridine;tert-butyl 3-(6-chloro-2-pyridinyl)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;2-chloro-6-iodopyridine;2-chloro-6-(1-methylazetidin-3-yl)pyridine.
What is the SMILES notation for 2-(azetidin-3-yl)-6-chloropyridine;tert-butyl 3-(6-chloro-2-pyridinyl)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;2-chloro-6-iodopyridine;2-chloro-6-(1-methylazetidin-3-yl)pyridine?
The canonical SMILES for 2-(azetidin-3-yl)-6-chloropyridine;tert-butyl 3-(6-chloro-2-pyridinyl)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;2-chloro-6-iodopyridine;2-chloro-6-(1-methylazetidin-3-yl)pyridine is CC(C)(C)OC(=O)N1CC(I)C1.CC(C)(C)OC(=O)N1CC(c2cccc(Cl)n2)C1.CN1CC(c2cccc(Cl)n2)C1.Clc1cccc(C2CNC2)n1.Clc1cccc(I)n1.
What is the InChIKey of 2-(azetidin-3-yl)-6-chloropyridine;tert-butyl 3-(6-chloro-2-pyridinyl)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;2-chloro-6-iodopyridine;2-chloro-6-(1-methylazetidin-3-yl)pyridine?
The InChIKey is LLHSYQFVMOHYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2.C9H11ClN2.C8H9ClN2.C8H14INO2.C5H3ClIN/c1-13(2,3)18-12(17)16-7-9(8-16)10-5-4-6-11(14)15-10;1-12-5-7(6-12)8-3-2-4-9(10)11-8;9-8-3-1-2-7(11-8)6-4-10-5-6;1-8(2,3)12-7(11)10-4-6(9)5-10;6-4-2-1-3-5(7)8-4/h4-6,9H,7-8H2,1-3H3;2-4,7H,5-6H2,1H3;1-3,6,10H,4-5H2;6H,4-5H2,1-3H3;1-3H.
What are the key properties of 2-(azetidin-3-yl)-6-chloropyridine;tert-butyl 3-(6-chloro-2-pyridinyl)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;2-chloro-6-iodopyridine;2-chloro-6-(1-methylazetidin-3-yl)pyridine?
2-(azetidin-3-yl)-6-chloropyridine;tert-butyl 3-(6-chloro-2-pyridinyl)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;2-chloro-6-iodopyridine;2-chloro-6-(1-methylazetidin-3-yl)pyridine has a molecular weight of 1142.58 g/mol, XLogP of 10.64, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-yl)-6-chloropyridine;tert-butyl 3-(6-chloro-2-pyridinyl)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;2-chloro-6-iodopyridine;2-chloro-6-(1-methylazetidin-3-yl)pyridine is sourced from PubChem (CID 159384378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).