tert-butyl 3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]azetidine-1-carboxylate

C15H18BrFN2O5 — CID 146035506

IUPACtert-butyl 3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(COc2c(Br)cc(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H18BrFN2O5/c1-15(2,3)24-14(20)18-6-9(7-18)8-23-13-11(16)4-10(17)5-12(13)19(21)22/h4-5,9H,6-8H2,1-3H3
InChIKeyIUKUMCQFMNRNFU-UHFFFAOYSA-N
MW405.22 g/mol
LogP3.74
Rot. Bonds4

About tert-butyl 3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]azetidine-1-carboxylate

tert-butyl 3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]azetidine-1-carboxylate (PubChem CID 146035506) has the molecular formula C15H18BrFN2O5 and a molecular weight of 405.22 g/mol. Its IUPAC name is tert-butyl 3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]azetidine-1-carboxylate
PubChem CID146035506
Molecular FormulaC15H18BrFN2O5
Molecular Weight405.22 g/mol
Exact Mass404.04
IUPAC Nametert-butyl 3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(COc2c(Br)cc(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H18BrFN2O5/c1-15(2,3)24-14(20)18-6-9(7-18)8-23-13-11(16)4-10(17)5-12(13)19(21)22/h4-5,9H,6-8H2,1-3H3
InChIKeyIUKUMCQFMNRNFU-UHFFFAOYSA-N
XLogP3.74
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.22
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(4-amino-2-bromo-6-fluorophenoxy)methyl]azetidine-1-carboxylate
CID 138985880
tert-butyl 3-[(4-bromo-3,5-difluorophenoxy)methyl]azetidine-1-carboxylate
CID 142712797
tert-butyl 3-[(2-amino-6-bromo-4-methylphenoxy)methyl]azetidine-1-carboxylate
CID 146035522
tert-butyl 3-[(1-methyl-4-nitropyrazol-5-yl)oxymethyl]azetidine-1-carboxylate
CID 170647755
tert-butyl 4-[(2-fluoro-6-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 53255950
tert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902538
4-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylbut-2-enoic acid
CID 77074661
tert-butyl 3-[(3-bromo-4-methoxyphenoxy)methyl]azetidine-1-carboxylate
CID 155798187
tert-butyl 3-[(2-bromo-4-iodophenoxy)methyl]azetidine-1-carboxylate
CID 165412323
tert-butyl 3-[(2-amino-6-fluorophenoxy)methyl]azetidine-1-carboxylate
CID 155289011
tert-butyl 3-[(3-amino-5-bromophenoxy)methyl]azetidine-1-carboxylate
CID 166594011
tert-butyl 3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]azetidine-1-carboxylate
CID 164888669

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]azetidine-1-carboxylate (CID 146035506) is tert-butyl 3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(COc2c(Br)cc(F)cc2[N+](=O)[O-])C1.
What is the InChIKey of tert-butyl 3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]azetidine-1-carboxylate?
The InChIKey is IUKUMCQFMNRNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2O5/c1-15(2,3)24-14(20)18-6-9(7-18)8-23-13-11(16)4-10(17)5-12(13)19(21)22/h4-5,9H,6-8H2,1-3H3.
What are the key properties of tert-butyl 3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]azetidine-1-carboxylate?
tert-butyl 3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]azetidine-1-carboxylate has a molecular weight of 405.22 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 146035506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).