tert-butyl 3-amino-1-(2,6-difluorophenyl)cyclobutane-1-carboxylate

C15H19F2NO2 — CID 167718131

IUPACtert-butyl 3-amino-1-(2,6-difluorophenyl)cyclobutane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(c2c(F)cccc2F)CC(N)C1
InChIInChI=1S/C15H19F2NO2/c1-14(2,3)20-13(19)15(7-9(18)8-15)12-10(16)5-4-6-11(12)17/h4-6,9H,7-8,18H2,1-3H3
InChIKeyQLMWLKGFVFMYMA-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.67
Rot. Bonds2

About tert-butyl 3-amino-1-(2,6-difluorophenyl)cyclobutane-1-carboxylate

tert-butyl 3-amino-1-(2,6-difluorophenyl)cyclobutane-1-carboxylate (PubChem CID 167718131) has the molecular formula C15H19F2NO2 and a molecular weight of 283.32 g/mol. Its IUPAC name is tert-butyl 3-amino-1-(2,6-difluorophenyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-1-(2,6-difluorophenyl)cyclobutane-1-carboxylate
PubChem CID167718131
Molecular FormulaC15H19F2NO2
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Nametert-butyl 3-amino-1-(2,6-difluorophenyl)cyclobutane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(c2c(F)cccc2F)CC(N)C1
InChIInChI=1S/C15H19F2NO2/c1-14(2,3)20-13(19)15(7-9(18)8-15)12-10(16)5-4-6-11(12)17/h4-6,9H,7-8,18H2,1-3H3
InChIKeyQLMWLKGFVFMYMA-UHFFFAOYSA-N
XLogP2.67
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-1-(2,6-difluorophenyl)cyclobutane-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-1-(2,6-difluorophenyl)cyclobutane-1-carboxylate (CID 167718131) is tert-butyl 3-amino-1-(2,6-difluorophenyl)cyclobutane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-1-(2,6-difluorophenyl)cyclobutane-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-1-(2,6-difluorophenyl)cyclobutane-1-carboxylate is CC(C)(C)OC(=O)C1(c2c(F)cccc2F)CC(N)C1.
What is the InChIKey of tert-butyl 3-amino-1-(2,6-difluorophenyl)cyclobutane-1-carboxylate?
The InChIKey is QLMWLKGFVFMYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO2/c1-14(2,3)20-13(19)15(7-9(18)8-15)12-10(16)5-4-6-11(12)17/h4-6,9H,7-8,18H2,1-3H3.
What are the key properties of tert-butyl 3-amino-1-(2,6-difluorophenyl)cyclobutane-1-carboxylate?
tert-butyl 3-amino-1-(2,6-difluorophenyl)cyclobutane-1-carboxylate has a molecular weight of 283.32 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-1-(2,6-difluorophenyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 167718131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).