tert-butyl 2-(4-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate

C13H17BrN2O3 — CID 150909685

IUPACtert-butyl 2-(4-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)C1c1cc(Br)ccn1
InChIInChI=1S/C13H17BrN2O3/c1-13(2,3)19-12(18)16-7-10(17)11(16)9-6-8(14)4-5-15-9/h4-6,10-11,17H,7H2,1-3H3
InChIKeyLBSOIFVKPLTLOB-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.50
Rot. Bonds1

About tert-butyl 2-(4-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate

tert-butyl 2-(4-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate (PubChem CID 150909685) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is tert-butyl 2-(4-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate
PubChem CID150909685
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Nametert-butyl 2-(4-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)C1c1cc(Br)ccn1
InChIInChI=1S/C13H17BrN2O3/c1-13(2,3)19-12(18)16-7-10(17)11(16)9-6-8(14)4-5-15-9/h4-6,10-11,17H,7H2,1-3H3
InChIKeyLBSOIFVKPLTLOB-UHFFFAOYSA-N
XLogP2.50
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 ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[5-(4-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate
CID 130468627
tert-butyl 2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 85292256
tert-butyl (2S,3R)-3-hydroxy-2-methylazetidine-1-carboxylate
CID 99770590
tert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66939922
tert-butyl 3-(5-bromo-2-pyridinyl)azetidine-1-carboxylate
CID 140882194
tert-butyl (2S,3R)-2-formyl-3-hydroxyazetidine-1-carboxylate
CID 131162965
tert-butyl 6-bromo-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate
CID 135332779
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
tert-butyl N-(4-bromo-2-pyridinyl)-N-(cyclopropylmethyl)carbamate
CID 131735467
tert-butyl (2R)-2-(3-bromophenyl)-4-methoxy-5-methylpiperidine-1-carboxylate
CID 175470940
tert-butyl 3-(4-amino-2-pyridinyl)morpholine-4-carboxylate
CID 166160542
tert-butyl 4-hydroxy-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 130204248

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate (CID 150909685) is tert-butyl 2-(4-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)C1c1cc(Br)ccn1.
What is the InChIKey of tert-butyl 2-(4-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate?
The InChIKey is LBSOIFVKPLTLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-13(2,3)19-12(18)16-7-10(17)11(16)9-6-8(14)4-5-15-9/h4-6,10-11,17H,7H2,1-3H3.
What are the key properties of tert-butyl 2-(4-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate?
tert-butyl 2-(4-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate has a molecular weight of 329.19 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 150909685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).