tert-butyl (2S)-2-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate

C14H18BrFN2O3 — CID 57092332

IUPACtert-butyl (2S)-2-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1COc1cnc(F)c(Br)c1
InChIInChI=1S/C14H18BrFN2O3/c1-14(2,3)21-13(19)18-5-4-9(18)8-20-10-6-11(15)12(16)17-7-10/h6-7,9H,4-5,8H2,1-3H3/t9-/m0/s1
InChIKeyOIANQQSRNLIMOZ-VIFPVBQESA-N
MW361.21 g/mol
LogP3.37
Rot. Bonds3

About tert-butyl (2S)-2-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate

tert-butyl (2S)-2-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate (PubChem CID 57092332) has the molecular formula C14H18BrFN2O3 and a molecular weight of 361.21 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
PubChem CID57092332
Molecular FormulaC14H18BrFN2O3
Molecular Weight361.21 g/mol
Exact Mass360.05
IUPAC Nametert-butyl (2S)-2-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1COc1cnc(F)c(Br)c1
InChIInChI=1S/C14H18BrFN2O3/c1-14(2,3)21-13(19)18-5-4-9(18)8-20-10-6-11(15)12(16)17-7-10/h6-7,9H,4-5,8H2,1-3H3/t9-/m0/s1
InChIKeyOIANQQSRNLIMOZ-VIFPVBQESA-N
XLogP3.37
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate (CID 57092332) is tert-butyl (2S)-2-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]1COc1cnc(F)c(Br)c1.
What is the InChIKey of tert-butyl (2S)-2-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate?
The InChIKey is OIANQQSRNLIMOZ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18BrFN2O3/c1-14(2,3)21-13(19)18-5-4-9(18)8-20-10-6-11(15)12(16)17-7-10/h6-7,9H,4-5,8H2,1-3H3/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate?
tert-butyl (2S)-2-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate has a molecular weight of 361.21 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(5-bromo-6-fluoro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 57092332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).