[(3S)-3-(3,3,3-trifluoropropanoylamino)oxolan-3-yl] hydrogen carbonate

C8H10F3NO5 — CID 91288814

IUPAC[(3S)-3-(3,3,3-trifluoropropanoylamino)oxolan-3-yl] hydrogen carbonate
SMILESO=C(CC(F)(F)F)N[C@]1(OC(=O)O)CCOC1
InChIInChI=1S/C8H10F3NO5/c9-8(10,11)3-5(13)12-7(17-6(14)15)1-2-16-4-7/h1-4H2,(H,12,13)(H,14,15)/t7-/m0/s1
InChIKeyFDFZFWXFDBLLGE-ZETCQYMHSA-N
MW257.16 g/mol
LogP0.87
Rot. Bonds3

About [(3S)-3-(3,3,3-trifluoropropanoylamino)oxolan-3-yl] hydrogen carbonate

[(3S)-3-(3,3,3-trifluoropropanoylamino)oxolan-3-yl] hydrogen carbonate (PubChem CID 91288814) has the molecular formula C8H10F3NO5 and a molecular weight of 257.16 g/mol. Its IUPAC name is [(3S)-3-(3,3,3-trifluoropropanoylamino)oxolan-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(3S)-3-(3,3,3-trifluoropropanoylamino)oxolan-3-yl] hydrogen carbonate
PubChem CID91288814
Molecular FormulaC8H10F3NO5
Molecular Weight257.16 g/mol
Exact Mass257.05
IUPAC Name[(3S)-3-(3,3,3-trifluoropropanoylamino)oxolan-3-yl] hydrogen carbonate
SMILESO=C(CC(F)(F)F)N[C@]1(OC(=O)O)CCOC1
InChIInChI=1S/C8H10F3NO5/c9-8(10,11)3-5(13)12-7(17-6(14)15)1-2-16-4-7/h1-4H2,(H,12,13)(H,14,15)/t7-/m0/s1
InChIKeyFDFZFWXFDBLLGE-ZETCQYMHSA-N
XLogP0.87
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3,3,3-trifluoropropanoylamino)oxolan-3-yl] hydrogen carbonate?
The IUPAC name of [(3S)-3-(3,3,3-trifluoropropanoylamino)oxolan-3-yl] hydrogen carbonate (CID 91288814) is [(3S)-3-(3,3,3-trifluoropropanoylamino)oxolan-3-yl] hydrogen carbonate.
What is the SMILES notation for [(3S)-3-(3,3,3-trifluoropropanoylamino)oxolan-3-yl] hydrogen carbonate?
The canonical SMILES for [(3S)-3-(3,3,3-trifluoropropanoylamino)oxolan-3-yl] hydrogen carbonate is O=C(CC(F)(F)F)N[C@]1(OC(=O)O)CCOC1.
What is the InChIKey of [(3S)-3-(3,3,3-trifluoropropanoylamino)oxolan-3-yl] hydrogen carbonate?
The InChIKey is FDFZFWXFDBLLGE-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H10F3NO5/c9-8(10,11)3-5(13)12-7(17-6(14)15)1-2-16-4-7/h1-4H2,(H,12,13)(H,14,15)/t7-/m0/s1.
What are the key properties of [(3S)-3-(3,3,3-trifluoropropanoylamino)oxolan-3-yl] hydrogen carbonate?
[(3S)-3-(3,3,3-trifluoropropanoylamino)oxolan-3-yl] hydrogen carbonate has a molecular weight of 257.16 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3,3,3-trifluoropropanoylamino)oxolan-3-yl] hydrogen carbonate is sourced from PubChem (CID 91288814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).