[(2R,3S)-5-oxo-2-(2,4,5-trifluorophenyl)oxan-3-yl] carbamate

C12H10F3NO4 — CID 68901057

IUPAC[(2R,3S)-5-oxo-2-(2,4,5-trifluorophenyl)oxan-3-yl] carbamate
SMILESNC(=O)O[C@H]1CC(=O)CO[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C12H10F3NO4/c13-7-3-9(15)8(14)2-6(7)11-10(20-12(16)18)1-5(17)4-19-11/h2-3,10-11H,1,4H2,(H2,16,18)/t10-,11+/m0/s1
InChIKeyLKLMBQLYZGMTJG-WDEREUQCSA-N
MW289.21 g/mol
LogP1.60
Rot. Bonds2

About [(2R,3S)-5-oxo-2-(2,4,5-trifluorophenyl)oxan-3-yl] carbamate

[(2R,3S)-5-oxo-2-(2,4,5-trifluorophenyl)oxan-3-yl] carbamate (PubChem CID 68901057) has the molecular formula C12H10F3NO4 and a molecular weight of 289.21 g/mol. Its IUPAC name is [(2R,3S)-5-oxo-2-(2,4,5-trifluorophenyl)oxan-3-yl] carbamate.

Molecular Properties

Compound Name[(2R,3S)-5-oxo-2-(2,4,5-trifluorophenyl)oxan-3-yl] carbamate
PubChem CID68901057
Molecular FormulaC12H10F3NO4
Molecular Weight289.21 g/mol
Exact Mass289.06
IUPAC Name[(2R,3S)-5-oxo-2-(2,4,5-trifluorophenyl)oxan-3-yl] carbamate
SMILESNC(=O)O[C@H]1CC(=O)CO[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C12H10F3NO4/c13-7-3-9(15)8(14)2-6(7)11-10(20-12(16)18)1-5(17)4-19-11/h2-3,10-11H,1,4H2,(H2,16,18)/t10-,11+/m0/s1
InChIKeyLKLMBQLYZGMTJG-WDEREUQCSA-N
XLogP1.60
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-5-oxo-2-(2,4,5-trifluorophenyl)oxan-3-yl] carbamate?
The IUPAC name of [(2R,3S)-5-oxo-2-(2,4,5-trifluorophenyl)oxan-3-yl] carbamate (CID 68901057) is [(2R,3S)-5-oxo-2-(2,4,5-trifluorophenyl)oxan-3-yl] carbamate.
What is the SMILES notation for [(2R,3S)-5-oxo-2-(2,4,5-trifluorophenyl)oxan-3-yl] carbamate?
The canonical SMILES for [(2R,3S)-5-oxo-2-(2,4,5-trifluorophenyl)oxan-3-yl] carbamate is NC(=O)O[C@H]1CC(=O)CO[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of [(2R,3S)-5-oxo-2-(2,4,5-trifluorophenyl)oxan-3-yl] carbamate?
The InChIKey is LKLMBQLYZGMTJG-WDEREUQCSA-N. The full InChI is InChI=1S/C12H10F3NO4/c13-7-3-9(15)8(14)2-6(7)11-10(20-12(16)18)1-5(17)4-19-11/h2-3,10-11H,1,4H2,(H2,16,18)/t10-,11+/m0/s1.
What are the key properties of [(2R,3S)-5-oxo-2-(2,4,5-trifluorophenyl)oxan-3-yl] carbamate?
[(2R,3S)-5-oxo-2-(2,4,5-trifluorophenyl)oxan-3-yl] carbamate has a molecular weight of 289.21 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-5-oxo-2-(2,4,5-trifluorophenyl)oxan-3-yl] carbamate is sourced from PubChem (CID 68901057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).