tert-butyl (4S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylate

C17H21F2NO4 — CID 58488322

IUPACtert-butyl (4S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)OC[C@@H]1Cc1ccc(C(C)(F)F)cc1
InChIInChI=1S/C17H21F2NO4/c1-16(2,3)24-15(22)20-13(10-23-14(20)21)9-11-5-7-12(8-6-11)17(4,18)19/h5-8,13H,9-10H2,1-4H3/t13-/m0/s1
InChIKeyHUGZOVXRSWEDSY-ZDUSSCGKSA-N
MW341.35 g/mol
LogP4.10
Rot. Bonds3

About tert-butyl (4S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 58488322) has the molecular formula C17H21F2NO4 and a molecular weight of 341.35 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylate
PubChem CID58488322
Molecular FormulaC17H21F2NO4
Molecular Weight341.35 g/mol
Exact Mass341.14
IUPAC Nametert-butyl (4S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)OC[C@@H]1Cc1ccc(C(C)(F)F)cc1
InChIInChI=1S/C17H21F2NO4/c1-16(2,3)24-15(22)20-13(10-23-14(20)21)9-11-5-7-12(8-6-11)17(4,18)19/h5-8,13H,9-10H2,1-4H3/t13-/m0/s1
InChIKeyHUGZOVXRSWEDSY-ZDUSSCGKSA-N
XLogP4.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylate (CID 58488322) is tert-butyl (4S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(=O)OC[C@@H]1Cc1ccc(C(C)(F)F)cc1.
What is the InChIKey of tert-butyl (4S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is HUGZOVXRSWEDSY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21F2NO4/c1-16(2,3)24-15(22)20-13(10-23-14(20)21)9-11-5-7-12(8-6-11)17(4,18)19/h5-8,13H,9-10H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 341.35 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-2-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 58488322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).