tert-butyl 3-[4-(2-aminoethyl)-2,5-difluoroanilino]azetidine-1-carboxylate

C16H23F2N3O2 — CID 164518041

IUPACtert-butyl 3-[4-(2-aminoethyl)-2,5-difluoroanilino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2cc(F)c(CCN)cc2F)C1
InChIInChI=1S/C16H23F2N3O2/c1-16(2,3)23-15(22)21-8-11(9-21)20-14-7-12(17)10(4-5-19)6-13(14)18/h6-7,11,20H,4-5,8-9,19H2,1-3H3
InChIKeySMIDXUWKKPTNPT-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.50
Rot. Bonds4

About tert-butyl 3-[4-(2-aminoethyl)-2,5-difluoroanilino]azetidine-1-carboxylate

tert-butyl 3-[4-(2-aminoethyl)-2,5-difluoroanilino]azetidine-1-carboxylate (PubChem CID 164518041) has the molecular formula C16H23F2N3O2 and a molecular weight of 327.38 g/mol. Its IUPAC name is tert-butyl 3-[4-(2-aminoethyl)-2,5-difluoroanilino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(2-aminoethyl)-2,5-difluoroanilino]azetidine-1-carboxylate
PubChem CID164518041
Molecular FormulaC16H23F2N3O2
Molecular Weight327.38 g/mol
Exact Mass327.18
IUPAC Nametert-butyl 3-[4-(2-aminoethyl)-2,5-difluoroanilino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2cc(F)c(CCN)cc2F)C1
InChIInChI=1S/C16H23F2N3O2/c1-16(2,3)23-15(22)21-8-11(9-21)20-14-7-12(17)10(4-5-19)6-13(14)18/h6-7,11,20H,4-5,8-9,19H2,1-3H3
InChIKeySMIDXUWKKPTNPT-UHFFFAOYSA-N
XLogP2.50
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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 3-(2,3,4-trifluoroanilino)azetidine-1-carboxylate
CID 63302833
tert-butyl 3-[(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)amino]azetidine-1-carboxylate
CID 113231803
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 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
tert-butyl 3-[(2,4-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 63303234
tert-butyl 3-[4-(2-aminoethyl)-2,5-difluorophenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 139578277
tert-butyl 4-(2-amino-3,5-difluoroanilino)piperidine-1-carboxylate
CID 89230805
tert-butyl 3-[(4-amino-2-hydroxybutanoyl)amino]azetidine-1-carboxylate
CID 18699828
tert-butyl 3-(2,4,6-trichloroanilino)azetidine-1-carboxylate
CID 63425385

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(2-aminoethyl)-2,5-difluoroanilino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(2-aminoethyl)-2,5-difluoroanilino]azetidine-1-carboxylate (CID 164518041) is tert-butyl 3-[4-(2-aminoethyl)-2,5-difluoroanilino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(2-aminoethyl)-2,5-difluoroanilino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(2-aminoethyl)-2,5-difluoroanilino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Nc2cc(F)c(CCN)cc2F)C1.
What is the InChIKey of tert-butyl 3-[4-(2-aminoethyl)-2,5-difluoroanilino]azetidine-1-carboxylate?
The InChIKey is SMIDXUWKKPTNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3O2/c1-16(2,3)23-15(22)21-8-11(9-21)20-14-7-12(17)10(4-5-19)6-13(14)18/h6-7,11,20H,4-5,8-9,19H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(2-aminoethyl)-2,5-difluoroanilino]azetidine-1-carboxylate?
tert-butyl 3-[4-(2-aminoethyl)-2,5-difluoroanilino]azetidine-1-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(2-aminoethyl)-2,5-difluoroanilino]azetidine-1-carboxylate is sourced from PubChem (CID 164518041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).