tert-butyl N-[(2S,3R)-2-(1,1-difluoro-2-phenylmethoxyethyl)oxolan-3-yl]carbamate

C18H25F2NO4 — CID 143391218

IUPACtert-butyl N-[(2S,3R)-2-(1,1-difluoro-2-phenylmethoxyethyl)oxolan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCO[C@@H]1C(F)(F)COCc1ccccc1
InChIInChI=1S/C18H25F2NO4/c1-17(2,3)25-16(22)21-14-9-10-24-15(14)18(19,20)12-23-11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,21,22)/t14-,15+/m1/s1
InChIKeyXGOSSJSCZXWMCH-CABCVRRESA-N
MW357.40 g/mol
LogP3.52
Rot. Bonds6

About tert-butyl N-[(2S,3R)-2-(1,1-difluoro-2-phenylmethoxyethyl)oxolan-3-yl]carbamate

tert-butyl N-[(2S,3R)-2-(1,1-difluoro-2-phenylmethoxyethyl)oxolan-3-yl]carbamate (PubChem CID 143391218) has the molecular formula C18H25F2NO4 and a molecular weight of 357.40 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-2-(1,1-difluoro-2-phenylmethoxyethyl)oxolan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-2-(1,1-difluoro-2-phenylmethoxyethyl)oxolan-3-yl]carbamate
PubChem CID143391218
Molecular FormulaC18H25F2NO4
Molecular Weight357.40 g/mol
Exact Mass357.18
IUPAC Nametert-butyl N-[(2S,3R)-2-(1,1-difluoro-2-phenylmethoxyethyl)oxolan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCO[C@@H]1C(F)(F)COCc1ccccc1
InChIInChI=1S/C18H25F2NO4/c1-17(2,3)25-16(22)21-14-9-10-24-15(14)18(19,20)12-23-11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,21,22)/t14-,15+/m1/s1
InChIKeyXGOSSJSCZXWMCH-CABCVRRESA-N
XLogP3.52
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-2-(1,1-difluoro-2-phenylmethoxyethyl)oxolan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-2-(1,1-difluoro-2-phenylmethoxyethyl)oxolan-3-yl]carbamate (CID 143391218) is tert-butyl N-[(2S,3R)-2-(1,1-difluoro-2-phenylmethoxyethyl)oxolan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-2-(1,1-difluoro-2-phenylmethoxyethyl)oxolan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-2-(1,1-difluoro-2-phenylmethoxyethyl)oxolan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCO[C@@H]1C(F)(F)COCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S,3R)-2-(1,1-difluoro-2-phenylmethoxyethyl)oxolan-3-yl]carbamate?
The InChIKey is XGOSSJSCZXWMCH-CABCVRRESA-N. The full InChI is InChI=1S/C18H25F2NO4/c1-17(2,3)25-16(22)21-14-9-10-24-15(14)18(19,20)12-23-11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,21,22)/t14-,15+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R)-2-(1,1-difluoro-2-phenylmethoxyethyl)oxolan-3-yl]carbamate?
tert-butyl N-[(2S,3R)-2-(1,1-difluoro-2-phenylmethoxyethyl)oxolan-3-yl]carbamate has a molecular weight of 357.40 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-2-(1,1-difluoro-2-phenylmethoxyethyl)oxolan-3-yl]carbamate is sourced from PubChem (CID 143391218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).