tert-butyl 3-(2-amino-4-bromo-3-phenoxyanilino)azetidine-1-carboxylate

C20H24BrN3O3 — CID 154675040

IUPACtert-butyl 3-(2-amino-4-bromo-3-phenoxyanilino)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2ccc(Br)c(Oc3ccccc3)c2N)C1
InChIInChI=1S/C20H24BrN3O3/c1-20(2,3)27-19(25)24-11-13(12-24)23-16-10-9-15(21)18(17(16)22)26-14-7-5-4-6-8-14/h4-10,13,23H,11-12,22H2,1-3H3
InChIKeyVMUOLHKFIPISNZ-UHFFFAOYSA-N
MW434.33 g/mol
LogP4.85
Rot. Bonds4

About tert-butyl 3-(2-amino-4-bromo-3-phenoxyanilino)azetidine-1-carboxylate

tert-butyl 3-(2-amino-4-bromo-3-phenoxyanilino)azetidine-1-carboxylate (PubChem CID 154675040) has the molecular formula C20H24BrN3O3 and a molecular weight of 434.33 g/mol. Its IUPAC name is tert-butyl 3-(2-amino-4-bromo-3-phenoxyanilino)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-amino-4-bromo-3-phenoxyanilino)azetidine-1-carboxylate
PubChem CID154675040
Molecular FormulaC20H24BrN3O3
Molecular Weight434.33 g/mol
Exact Mass433.10
IUPAC Nametert-butyl 3-(2-amino-4-bromo-3-phenoxyanilino)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2ccc(Br)c(Oc3ccccc3)c2N)C1
InChIInChI=1S/C20H24BrN3O3/c1-20(2,3)27-19(25)24-11-13(12-24)23-16-10-9-15(21)18(17(16)22)26-14-7-5-4-6-8-14/h4-10,13,23H,11-12,22H2,1-3H3
InChIKeyVMUOLHKFIPISNZ-UHFFFAOYSA-N
XLogP4.85
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(2-bromo-4-fluoroanilino)azetidine-1-carboxylate
CID 63303170
tert-butyl 3-(5-bromo-2,4-difluoroanilino)azetidine-1-carboxylate
CID 102852789
tert-butyl 3-(2-fluoro-4-methylanilino)azetidine-1-carboxylate
CID 63303129
tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate
CID 97056734
tert-butyl 3-(2,3,4-trifluoroanilino)azetidine-1-carboxylate
CID 63302833
tert-butyl 3-(2-ethylsulfanylanilino)azetidine-1-carboxylate
CID 63302854
tert-butyl 3-(2,3-dichloroanilino)azetidine-1-carboxylate
CID 63422241
tert-butyl 3-(2-nitro-4-sulfamoylanilino)azetidine-1-carboxylate
CID 67126474
tert-butyl 3-(4-bromo-2,6-dimethylanilino)azetidine-1-carboxylate
CID 63449195
tert-butyl 4-[(4-aminonaphthalen-1-yl)amino]piperidine-1-carboxylate
CID 130377904
tert-butyl 3-(2-bromo-5-methoxyanilino)pyrrolidine-1-carboxylate
CID 103820985
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid
CID 63302717

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-amino-4-bromo-3-phenoxyanilino)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-amino-4-bromo-3-phenoxyanilino)azetidine-1-carboxylate (CID 154675040) is tert-butyl 3-(2-amino-4-bromo-3-phenoxyanilino)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-amino-4-bromo-3-phenoxyanilino)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-amino-4-bromo-3-phenoxyanilino)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Nc2ccc(Br)c(Oc3ccccc3)c2N)C1.
What is the InChIKey of tert-butyl 3-(2-amino-4-bromo-3-phenoxyanilino)azetidine-1-carboxylate?
The InChIKey is VMUOLHKFIPISNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O3/c1-20(2,3)27-19(25)24-11-13(12-24)23-16-10-9-15(21)18(17(16)22)26-14-7-5-4-6-8-14/h4-10,13,23H,11-12,22H2,1-3H3.
What are the key properties of tert-butyl 3-(2-amino-4-bromo-3-phenoxyanilino)azetidine-1-carboxylate?
tert-butyl 3-(2-amino-4-bromo-3-phenoxyanilino)azetidine-1-carboxylate has a molecular weight of 434.33 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-amino-4-bromo-3-phenoxyanilino)azetidine-1-carboxylate is sourced from PubChem (CID 154675040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).