tert-butyl 3-(2-fluoro-4-methylanilino)azetidine-1-carboxylate

C15H21FN2O2 — CID 63303129

IUPACtert-butyl 3-(2-fluoro-4-methylanilino)azetidine-1-carboxylate
SMILESCc1ccc(NC2CN(C(=O)OC(C)(C)C)C2)c(F)c1
InChIInChI=1S/C15H21FN2O2/c1-10-5-6-13(12(16)7-10)17-11-8-18(9-11)14(19)20-15(2,3)4/h5-7,11,17H,8-9H2,1-4H3
InChIKeyFEDIZKMMJLPPOC-UHFFFAOYSA-N
MW280.34 g/mol
LogP3.17
Rot. Bonds2

About tert-butyl 3-(2-fluoro-4-methylanilino)azetidine-1-carboxylate

tert-butyl 3-(2-fluoro-4-methylanilino)azetidine-1-carboxylate (PubChem CID 63303129) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is tert-butyl 3-(2-fluoro-4-methylanilino)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-fluoro-4-methylanilino)azetidine-1-carboxylate
PubChem CID63303129
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Nametert-butyl 3-(2-fluoro-4-methylanilino)azetidine-1-carboxylate
SMILESCc1ccc(NC2CN(C(=O)OC(C)(C)C)C2)c(F)c1
InChIInChI=1S/C15H21FN2O2/c1-10-5-6-13(12(16)7-10)17-11-8-18(9-11)14(19)20-15(2,3)4/h5-7,11,17H,8-9H2,1-4H3
InChIKeyFEDIZKMMJLPPOC-UHFFFAOYSA-N
XLogP3.17
TPSA41.57 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 ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(2,3,4-trifluoroanilino)azetidine-1-carboxylate
CID 63302833
tert-butyl 3-(5-bromo-2,4-difluoroanilino)azetidine-1-carboxylate
CID 102852789
tert-butyl 3-(2-bromo-4-fluoroanilino)azetidine-1-carboxylate
CID 63303170
tert-butyl 3-(4-fluoro-2-methoxyanilino)azetidine-1-carboxylate
CID 63303231
tert-butyl 3-(5-methyl-2-nitroanilino)azetidine-1-carboxylate
CID 103748376
tert-butyl 3-[4-(2-aminoethyl)-2,5-difluoroanilino]azetidine-1-carboxylate
CID 164518041
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
tert-butyl N-[3-(2-fluoro-4-methylanilino)cyclohexyl]carbamate
CID 103720068
tert-butyl 3-[(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]azetidine-1-carboxylate
CID 113231803
tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate
CID 103618172
tert-butyl 3-[(5-methyl-1,3-benzothiazol-2-yl)amino]azetidine-1-carboxylate
CID 123572955
tert-butyl 3-[2-cyano-4-(trifluoromethyl)anilino]azetidine-1-carboxylate
CID 113353594

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-fluoro-4-methylanilino)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-fluoro-4-methylanilino)azetidine-1-carboxylate (CID 63303129) is tert-butyl 3-(2-fluoro-4-methylanilino)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-fluoro-4-methylanilino)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-fluoro-4-methylanilino)azetidine-1-carboxylate is Cc1ccc(NC2CN(C(=O)OC(C)(C)C)C2)c(F)c1.
What is the InChIKey of tert-butyl 3-(2-fluoro-4-methylanilino)azetidine-1-carboxylate?
The InChIKey is FEDIZKMMJLPPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-10-5-6-13(12(16)7-10)17-11-8-18(9-11)14(19)20-15(2,3)4/h5-7,11,17H,8-9H2,1-4H3.
What are the key properties of tert-butyl 3-(2-fluoro-4-methylanilino)azetidine-1-carboxylate?
tert-butyl 3-(2-fluoro-4-methylanilino)azetidine-1-carboxylate has a molecular weight of 280.34 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-fluoro-4-methylanilino)azetidine-1-carboxylate is sourced from PubChem (CID 63303129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).