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

C15H21FN2O3 — CID 63303231

IUPACtert-butyl 3-(4-fluoro-2-methoxyanilino)azetidine-1-carboxylate
SMILESCOc1cc(F)ccc1NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H21FN2O3/c1-15(2,3)21-14(19)18-8-11(9-18)17-12-6-5-10(16)7-13(12)20-4/h5-7,11,17H,8-9H2,1-4H3
InChIKeyAYTDNCTWPVOUJP-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.87
Rot. Bonds3

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

tert-butyl 3-(4-fluoro-2-methoxyanilino)azetidine-1-carboxylate (PubChem CID 63303231) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is tert-butyl 3-(4-fluoro-2-methoxyanilino)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-fluoro-2-methoxyanilino)azetidine-1-carboxylate
PubChem CID63303231
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Nametert-butyl 3-(4-fluoro-2-methoxyanilino)azetidine-1-carboxylate
SMILESCOc1cc(F)ccc1NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H21FN2O3/c1-15(2,3)21-14(19)18-8-11(9-18)17-12-6-5-10(16)7-13(12)20-4/h5-7,11,17H,8-9H2,1-4H3
InChIKeyAYTDNCTWPVOUJP-UHFFFAOYSA-N
XLogP2.87
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(2-bromo-4-fluoroanilino)azetidine-1-carboxylate
CID 63303170
tert-butyl 3-(2-fluoro-4-methylanilino)azetidine-1-carboxylate
CID 63303129
tert-butyl 3-(2,3,4-trifluoroanilino)azetidine-1-carboxylate
CID 63302833
tert-butyl N-[3-(4-fluoro-2-methoxyanilino)cyclobutyl]carbamate
CID 103759599
tert-butyl 3-(5-bromo-2,4-difluoroanilino)azetidine-1-carboxylate
CID 102852789
tert-butyl 3-[(5-fluoro-2-methylphenyl)methylamino]azetidine-1-carboxylate
CID 103944140
tert-butyl (3S)-3-[(5-fluoro-2-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 146123662
tert-butyl 3-[(2,4-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 63303234
tert-butyl 3-[4-(2-aminoethyl)-2,5-difluoroanilino]azetidine-1-carboxylate
CID 164518041
tert-butyl 3-[(2-chloro-4-fluorobenzoyl)amino]azetidine-1-carboxylate
CID 146381024
tert-butyl 3-(3-fluoro-4-methoxyanilino)pyrrolidine-1-carboxylate
CID 103817894
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-(4-fluoro-2-methoxyanilino)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-fluoro-2-methoxyanilino)azetidine-1-carboxylate (CID 63303231) is tert-butyl 3-(4-fluoro-2-methoxyanilino)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-fluoro-2-methoxyanilino)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-fluoro-2-methoxyanilino)azetidine-1-carboxylate is COc1cc(F)ccc1NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(4-fluoro-2-methoxyanilino)azetidine-1-carboxylate?
The InChIKey is AYTDNCTWPVOUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-15(2,3)21-14(19)18-8-11(9-18)17-12-6-5-10(16)7-13(12)20-4/h5-7,11,17H,8-9H2,1-4H3.
What are the key properties of tert-butyl 3-(4-fluoro-2-methoxyanilino)azetidine-1-carboxylate?
tert-butyl 3-(4-fluoro-2-methoxyanilino)azetidine-1-carboxylate has a molecular weight of 296.34 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-fluoro-2-methoxyanilino)azetidine-1-carboxylate is sourced from PubChem (CID 63303231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).