tert-butyl 2-(2,6-dichloro-4-pyridinyl)azetidine-1-carboxylate

C13H16Cl2N2O2 — CID 170323359

IUPACtert-butyl 2-(2,6-dichloro-4-pyridinyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C13H16Cl2N2O2/c1-13(2,3)19-12(18)17-5-4-9(17)8-6-10(14)16-11(15)7-8/h6-7,9H,4-5H2,1-3H3
InChIKeyOBGGRMZXSDXCNK-UHFFFAOYSA-N
MW303.19 g/mol
LogP4.07
Rot. Bonds1

About tert-butyl 2-(2,6-dichloro-4-pyridinyl)azetidine-1-carboxylate

tert-butyl 2-(2,6-dichloro-4-pyridinyl)azetidine-1-carboxylate (PubChem CID 170323359) has the molecular formula C13H16Cl2N2O2 and a molecular weight of 303.19 g/mol. Its IUPAC name is tert-butyl 2-(2,6-dichloro-4-pyridinyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2,6-dichloro-4-pyridinyl)azetidine-1-carboxylate
PubChem CID170323359
Molecular FormulaC13H16Cl2N2O2
Molecular Weight303.19 g/mol
Exact Mass302.06
IUPAC Nametert-butyl 2-(2,6-dichloro-4-pyridinyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C13H16Cl2N2O2/c1-13(2,3)19-12(18)17-5-4-9(17)8-6-10(14)16-11(15)7-8/h6-7,9H,4-5H2,1-3H3
InChIKeyOBGGRMZXSDXCNK-UHFFFAOYSA-N
XLogP4.07
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
tert-butyl 2-(3-chloropyrazin-2-yl)azetidine-1-carboxylate
CID 174701706
tert-butyl 2-pyrimidin-2-ylazetidine-1-carboxylate
CID 162700486
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl 4-acetyl-3-(2-bromo-6-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 176590775
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl 2-(1,3-thiazol-5-yl)azetidine-1-carboxylate
CID 174554546
tert-butyl 2-(1H-pyrazol-4-yl)pyrrolidine-1-carboxylate
CID 122170287
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 170901888
tert-butyl 2-(3-trimethylsilylphenyl)pyrrolidine-1-carboxylate
CID 71207301

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,6-dichloro-4-pyridinyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2,6-dichloro-4-pyridinyl)azetidine-1-carboxylate (CID 170323359) is tert-butyl 2-(2,6-dichloro-4-pyridinyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2,6-dichloro-4-pyridinyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2,6-dichloro-4-pyridinyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC1c1cc(Cl)nc(Cl)c1.
What is the InChIKey of tert-butyl 2-(2,6-dichloro-4-pyridinyl)azetidine-1-carboxylate?
The InChIKey is OBGGRMZXSDXCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O2/c1-13(2,3)19-12(18)17-5-4-9(17)8-6-10(14)16-11(15)7-8/h6-7,9H,4-5H2,1-3H3.
What are the key properties of tert-butyl 2-(2,6-dichloro-4-pyridinyl)azetidine-1-carboxylate?
tert-butyl 2-(2,6-dichloro-4-pyridinyl)azetidine-1-carboxylate has a molecular weight of 303.19 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,6-dichloro-4-pyridinyl)azetidine-1-carboxylate is sourced from PubChem (CID 170323359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).