[(2S)-3-ethoxy-1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-oxopropan-2-yl]-(furan-2-ylmethyl)azanium

C15H16F3N2O5+ — CID 7035232

IUPAC[(2S)-3-ethoxy-1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-oxopropan-2-yl]-(furan-2-ylmethyl)azanium
SMILESCCOC(=O)[C@](NC(=O)c1ccco1)([NH2+]Cc1ccco1)C(F)(F)F
InChIInChI=1S/C15H15F3N2O5/c1-2-23-13(22)14(15(16,17)18,19-9-10-5-3-7-24-10)20-12(21)11-6-4-8-25-11/h3-8,19H,2,9H2,1H3,(H,20,21)/p+1/t14-/m1/s1
InChIKeyQUDZNXFBDSBETK-CQSZACIVSA-O
MW361.30 g/mol
LogP1.19
Rot. Bonds7

About [(2S)-3-ethoxy-1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-oxopropan-2-yl]-(furan-2-ylmethyl)azanium

[(2S)-3-ethoxy-1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-oxopropan-2-yl]-(furan-2-ylmethyl)azanium (PubChem CID 7035232) has the molecular formula C15H16F3N2O5+ and a molecular weight of 361.30 g/mol. Its IUPAC name is [(2S)-3-ethoxy-1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-oxopropan-2-yl]-(furan-2-ylmethyl)azanium.

Molecular Properties

Compound Name[(2S)-3-ethoxy-1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-oxopropan-2-yl]-(furan-2-ylmethyl)azanium
PubChem CID7035232
Molecular FormulaC15H16F3N2O5+
Molecular Weight361.30 g/mol
Exact Mass361.10
IUPAC Name[(2S)-3-ethoxy-1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-oxopropan-2-yl]-(furan-2-ylmethyl)azanium
SMILESCCOC(=O)[C@](NC(=O)c1ccco1)([NH2+]Cc1ccco1)C(F)(F)F
InChIInChI=1S/C15H15F3N2O5/c1-2-23-13(22)14(15(16,17)18,19-9-10-5-3-7-24-10)20-12(21)11-6-4-8-25-11/h3-8,19H,2,9H2,1H3,(H,20,21)/p+1/t14-/m1/s1
InChIKeyQUDZNXFBDSBETK-CQSZACIVSA-O
XLogP1.19
TPSA98.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [(2S)-3-ethoxy-1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-oxopropan-2-yl]-(furan-2-ylmethyl)azanium?
The IUPAC name of [(2S)-3-ethoxy-1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-oxopropan-2-yl]-(furan-2-ylmethyl)azanium (CID 7035232) is [(2S)-3-ethoxy-1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-oxopropan-2-yl]-(furan-2-ylmethyl)azanium.
What is the SMILES notation for [(2S)-3-ethoxy-1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-oxopropan-2-yl]-(furan-2-ylmethyl)azanium?
The canonical SMILES for [(2S)-3-ethoxy-1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-oxopropan-2-yl]-(furan-2-ylmethyl)azanium is CCOC(=O)[C@](NC(=O)c1ccco1)([NH2+]Cc1ccco1)C(F)(F)F.
What is the InChIKey of [(2S)-3-ethoxy-1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-oxopropan-2-yl]-(furan-2-ylmethyl)azanium?
The InChIKey is QUDZNXFBDSBETK-CQSZACIVSA-O. The full InChI is InChI=1S/C15H15F3N2O5/c1-2-23-13(22)14(15(16,17)18,19-9-10-5-3-7-24-10)20-12(21)11-6-4-8-25-11/h3-8,19H,2,9H2,1H3,(H,20,21)/p+1/t14-/m1/s1.
What are the key properties of [(2S)-3-ethoxy-1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-oxopropan-2-yl]-(furan-2-ylmethyl)azanium?
[(2S)-3-ethoxy-1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-oxopropan-2-yl]-(furan-2-ylmethyl)azanium has a molecular weight of 361.30 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-ethoxy-1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-oxopropan-2-yl]-(furan-2-ylmethyl)azanium is sourced from PubChem (CID 7035232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).