tert-butyl 3-(6-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate

C13H17BrN2O3 — CID 155978021

IUPACtert-butyl 3-(6-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(c2cccc(Br)n2)C1
InChIInChI=1S/C13H17BrN2O3/c1-12(2,3)19-11(17)16-7-13(18,8-16)9-5-4-6-10(14)15-9/h4-6,18H,7-8H2,1-3H3
InChIKeyJBGKRFSRIMAEQF-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.28
Rot. Bonds1

About tert-butyl 3-(6-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate

tert-butyl 3-(6-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate (PubChem CID 155978021) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is tert-butyl 3-(6-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(6-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate
PubChem CID155978021
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Nametert-butyl 3-(6-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(c2cccc(Br)n2)C1
InChIInChI=1S/C13H17BrN2O3/c1-12(2,3)19-11(17)16-7-13(18,8-16)9-5-4-6-10(14)15-9/h4-6,18H,7-8H2,1-3H3
InChIKeyJBGKRFSRIMAEQF-UHFFFAOYSA-N
XLogP2.28
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 4-O-ethyl 4-(6-bromo-2-pyridinyl)piperidine-1,4-dicarboxylate
CID 89285207
tert-butyl 4-(6-bromopyridine-2-carbonyl)piperazine-1-carboxylate
CID 58229734
tert-butyl 3-(furan-2-yl)-3-hydroxyazetidine-1-carboxylate
CID 53439643
tert-butyl 3-hydroxy-3-quinolin-3-ylazetidine-1-carboxylate
CID 103695996
tert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 86329594
tert-butyl 3-hydroxy-3-[5-[(E)-hydroxyiminomethyl]-2-pyridinyl]azetidine-1-carboxylate
CID 58079778
tert-butyl 3-hydroxy-3-quinolin-6-ylazetidine-1-carboxylate
CID 103775238
tert-butyl 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-hydroxyazetidine-1-carboxylate
CID 114636484
tert-butyl 3-(2-fluoro-3-methoxyphenyl)-3-hydroxyazetidine-1-carboxylate
CID 82791697
tert-butyl 4-(6-bromo-2-pyridinyl)-2,2-dimethyl-4-(2-oxoethylcarbamoyl)-1,3-oxazolidine-3-carboxylate
CID 87448521
tert-butyl 4-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 71630068
tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(6-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate (CID 155978021) is tert-butyl 3-(6-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(6-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(6-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)(c2cccc(Br)n2)C1.
What is the InChIKey of tert-butyl 3-(6-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate?
The InChIKey is JBGKRFSRIMAEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-12(2,3)19-11(17)16-7-13(18,8-16)9-5-4-6-10(14)15-9/h4-6,18H,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-(6-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate?
tert-butyl 3-(6-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate has a molecular weight of 329.19 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 155978021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).