tert-butyl 3-[(4-aminophenyl)methyl]-3-fluoroazetidine-1-carboxylate

C15H21FN2O2 — CID 118903420

IUPACtert-butyl 3-[(4-aminophenyl)methyl]-3-fluoroazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(Cc2ccc(N)cc2)C1
InChIInChI=1S/C15H21FN2O2/c1-14(2,3)20-13(19)18-9-15(16,10-18)8-11-4-6-12(17)7-5-11/h4-7H,8-10,17H2,1-3H3
InChIKeyMTTZLIBSJYKRMH-UHFFFAOYSA-N
MW280.34 g/mol
LogP2.77
Rot. Bonds2

About tert-butyl 3-[(4-aminophenyl)methyl]-3-fluoroazetidine-1-carboxylate

tert-butyl 3-[(4-aminophenyl)methyl]-3-fluoroazetidine-1-carboxylate (PubChem CID 118903420) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is tert-butyl 3-[(4-aminophenyl)methyl]-3-fluoroazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-aminophenyl)methyl]-3-fluoroazetidine-1-carboxylate
PubChem CID118903420
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Nametert-butyl 3-[(4-aminophenyl)methyl]-3-fluoroazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(Cc2ccc(N)cc2)C1
InChIInChI=1S/C15H21FN2O2/c1-14(2,3)20-13(19)18-9-15(16,10-18)8-11-4-6-12(17)7-5-11/h4-7H,8-10,17H2,1-3H3
InChIKeyMTTZLIBSJYKRMH-UHFFFAOYSA-N
XLogP2.77
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(1-tert-butyl-3-fluoroazetidin-3-yl)methyl]aniline
CID 118903330
tert-butyl 3-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-3-fluoroazetidine-1-carboxylate
CID 118903335
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
tert-butyl 4-amino-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 86276711
tert-butyl 4-[(3,4-difluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 154662489
tert-butyl (3S)-3-[2-(4-aminophenyl)ethyl]pyrrolidine-1-carboxylate
CID 67239593
tert-butyl 3-fluoro-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate
CID 118798667
3-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 162422874
tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 129250649
tert-butyl (3S)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate
CID 146631053
tert-butyl 4-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxylate
CID 59367830
tert-butyl 4-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate
CID 163385767

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-aminophenyl)methyl]-3-fluoroazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-aminophenyl)methyl]-3-fluoroazetidine-1-carboxylate (CID 118903420) is tert-butyl 3-[(4-aminophenyl)methyl]-3-fluoroazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-aminophenyl)methyl]-3-fluoroazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-aminophenyl)methyl]-3-fluoroazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(Cc2ccc(N)cc2)C1.
What is the InChIKey of tert-butyl 3-[(4-aminophenyl)methyl]-3-fluoroazetidine-1-carboxylate?
The InChIKey is MTTZLIBSJYKRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-14(2,3)20-13(19)18-9-15(16,10-18)8-11-4-6-12(17)7-5-11/h4-7H,8-10,17H2,1-3H3.
What are the key properties of tert-butyl 3-[(4-aminophenyl)methyl]-3-fluoroazetidine-1-carboxylate?
tert-butyl 3-[(4-aminophenyl)methyl]-3-fluoroazetidine-1-carboxylate has a molecular weight of 280.34 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-aminophenyl)methyl]-3-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 118903420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).