tert-butyl N-[3,3-difluoro-1-[4-(2-phenylacetyl)phenyl]cyclobutyl]carbamate

C23H25F2NO3 — CID 58216579

IUPACtert-butyl N-[3,3-difluoro-1-[4-(2-phenylacetyl)phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(C(=O)Cc3ccccc3)cc2)CC(F)(F)C1
InChIInChI=1S/C23H25F2NO3/c1-21(2,3)29-20(28)26-22(14-23(24,25)15-22)18-11-9-17(10-12-18)19(27)13-16-7-5-4-6-8-16/h4-12H,13-15H2,1-3H3,(H,26,28)
InChIKeyXYCBZCUYYNKTKW-UHFFFAOYSA-N
MW401.45 g/mol
LogP5.26
Rot. Bonds5

About tert-butyl N-[3,3-difluoro-1-[4-(2-phenylacetyl)phenyl]cyclobutyl]carbamate

tert-butyl N-[3,3-difluoro-1-[4-(2-phenylacetyl)phenyl]cyclobutyl]carbamate (PubChem CID 58216579) has the molecular formula C23H25F2NO3 and a molecular weight of 401.45 g/mol. Its IUPAC name is tert-butyl N-[3,3-difluoro-1-[4-(2-phenylacetyl)phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3,3-difluoro-1-[4-(2-phenylacetyl)phenyl]cyclobutyl]carbamate
PubChem CID58216579
Molecular FormulaC23H25F2NO3
Molecular Weight401.45 g/mol
Exact Mass401.18
IUPAC Nametert-butyl N-[3,3-difluoro-1-[4-(2-phenylacetyl)phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(C(=O)Cc3ccccc3)cc2)CC(F)(F)C1
InChIInChI=1S/C23H25F2NO3/c1-21(2,3)29-20(28)26-22(14-23(24,25)15-22)18-11-9-17(10-12-18)19(27)13-16-7-5-4-6-8-16/h4-12H,13-15H2,1-3H3,(H,26,28)
InChIKeyXYCBZCUYYNKTKW-UHFFFAOYSA-N
XLogP5.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.45
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,3-difluoro-1-[4-(2-phenylacetyl)phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3,3-difluoro-1-[4-(2-phenylacetyl)phenyl]cyclobutyl]carbamate (CID 58216579) is tert-butyl N-[3,3-difluoro-1-[4-(2-phenylacetyl)phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3,3-difluoro-1-[4-(2-phenylacetyl)phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3,3-difluoro-1-[4-(2-phenylacetyl)phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(C(=O)Cc3ccccc3)cc2)CC(F)(F)C1.
What is the InChIKey of tert-butyl N-[3,3-difluoro-1-[4-(2-phenylacetyl)phenyl]cyclobutyl]carbamate?
The InChIKey is XYCBZCUYYNKTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2NO3/c1-21(2,3)29-20(28)26-22(14-23(24,25)15-22)18-11-9-17(10-12-18)19(27)13-16-7-5-4-6-8-16/h4-12H,13-15H2,1-3H3,(H,26,28).
What are the key properties of tert-butyl N-[3,3-difluoro-1-[4-(2-phenylacetyl)phenyl]cyclobutyl]carbamate?
tert-butyl N-[3,3-difluoro-1-[4-(2-phenylacetyl)phenyl]cyclobutyl]carbamate has a molecular weight of 401.45 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3,3-difluoro-1-[4-(2-phenylacetyl)phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 58216579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).