tert-butyl N-[(1S)-2,2-difluoro-1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]carbamate

C20H20F3NO3 — CID 52936997

IUPACtert-butyl N-[(1S)-2,2-difluoro-1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccc(F)cc1)C(F)(F)C(=O)c1ccccc1
InChIInChI=1S/C20H20F3NO3/c1-19(2,3)27-18(26)24-16(13-9-11-15(21)12-10-13)20(22,23)17(25)14-7-5-4-6-8-14/h4-12,16H,1-3H3,(H,24,26)/t16-/m0/s1
InChIKeyBSPQGCUGMWHASE-INIZCTEOSA-N
MW379.38 g/mol
LogP4.91
Rot. Bonds5

About tert-butyl N-[(1S)-2,2-difluoro-1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]carbamate

tert-butyl N-[(1S)-2,2-difluoro-1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]carbamate (PubChem CID 52936997) has the molecular formula C20H20F3NO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2,2-difluoro-1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2,2-difluoro-1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]carbamate
PubChem CID52936997
Molecular FormulaC20H20F3NO3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Nametert-butyl N-[(1S)-2,2-difluoro-1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccc(F)cc1)C(F)(F)C(=O)c1ccccc1
InChIInChI=1S/C20H20F3NO3/c1-19(2,3)27-18(26)24-16(13-9-11-15(21)12-10-13)20(22,23)17(25)14-7-5-4-6-8-14/h4-12,16H,1-3H3,(H,24,26)/t16-/m0/s1
InChIKeyBSPQGCUGMWHASE-INIZCTEOSA-N
XLogP4.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2,2-difluoro-1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2,2-difluoro-1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]carbamate (CID 52936997) is tert-butyl N-[(1S)-2,2-difluoro-1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2,2-difluoro-1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2,2-difluoro-1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1ccc(F)cc1)C(F)(F)C(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S)-2,2-difluoro-1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]carbamate?
The InChIKey is BSPQGCUGMWHASE-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20F3NO3/c1-19(2,3)27-18(26)24-16(13-9-11-15(21)12-10-13)20(22,23)17(25)14-7-5-4-6-8-14/h4-12,16H,1-3H3,(H,24,26)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2,2-difluoro-1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]carbamate?
tert-butyl N-[(1S)-2,2-difluoro-1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]carbamate has a molecular weight of 379.38 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2,2-difluoro-1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]carbamate is sourced from PubChem (CID 52936997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).