[4-[(2R,3R)-3-(diethylcarbamoyl)oxiran-2-yl]phenyl] trifluoromethanesulfonate

C14H16F3NO5S — CID 135446189

IUPAC[4-[(2R,3R)-3-(diethylcarbamoyl)oxiran-2-yl]phenyl] trifluoromethanesulfonate
SMILESCCN(CC)C(=O)[C@@H]1O[C@@H]1c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO5S/c1-3-18(4-2)13(19)12-11(22-12)9-5-7-10(8-6-9)23-24(20,21)14(15,16)17/h5-8,11-12H,3-4H2,1-2H3/t11-,12-/m1/s1
InChIKeyXDRAWHTWNGIIRH-VXGBXAGGSA-N
MW367.35 g/mol
LogP2.22
Rot. Bonds6

About [4-[(2R,3R)-3-(diethylcarbamoyl)oxiran-2-yl]phenyl] trifluoromethanesulfonate

[4-[(2R,3R)-3-(diethylcarbamoyl)oxiran-2-yl]phenyl] trifluoromethanesulfonate (PubChem CID 135446189) has the molecular formula C14H16F3NO5S and a molecular weight of 367.35 g/mol. Its IUPAC name is [4-[(2R,3R)-3-(diethylcarbamoyl)oxiran-2-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(2R,3R)-3-(diethylcarbamoyl)oxiran-2-yl]phenyl] trifluoromethanesulfonate
PubChem CID135446189
Molecular FormulaC14H16F3NO5S
Molecular Weight367.35 g/mol
Exact Mass367.07
IUPAC Name[4-[(2R,3R)-3-(diethylcarbamoyl)oxiran-2-yl]phenyl] trifluoromethanesulfonate
SMILESCCN(CC)C(=O)[C@@H]1O[C@@H]1c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO5S/c1-3-18(4-2)13(19)12-11(22-12)9-5-7-10(8-6-9)23-24(20,21)14(15,16)17/h5-8,11-12H,3-4H2,1-2H3/t11-,12-/m1/s1
InChIKeyXDRAWHTWNGIIRH-VXGBXAGGSA-N
XLogP2.22
TPSA76.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2R,3R)-3-(diethylcarbamoyl)oxiran-2-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(2R,3R)-3-(diethylcarbamoyl)oxiran-2-yl]phenyl] trifluoromethanesulfonate (CID 135446189) is [4-[(2R,3R)-3-(diethylcarbamoyl)oxiran-2-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(2R,3R)-3-(diethylcarbamoyl)oxiran-2-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(2R,3R)-3-(diethylcarbamoyl)oxiran-2-yl]phenyl] trifluoromethanesulfonate is CCN(CC)C(=O)[C@@H]1O[C@@H]1c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-[(2R,3R)-3-(diethylcarbamoyl)oxiran-2-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is XDRAWHTWNGIIRH-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H16F3NO5S/c1-3-18(4-2)13(19)12-11(22-12)9-5-7-10(8-6-9)23-24(20,21)14(15,16)17/h5-8,11-12H,3-4H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of [4-[(2R,3R)-3-(diethylcarbamoyl)oxiran-2-yl]phenyl] trifluoromethanesulfonate?
[4-[(2R,3R)-3-(diethylcarbamoyl)oxiran-2-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 367.35 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R,3R)-3-(diethylcarbamoyl)oxiran-2-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 135446189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).