(2S,4S)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]oxolane-2-carboxylic acid

C15H16F3NO5 — CID 122513290

IUPAC(2S,4S)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]oxolane-2-carboxylic acid
SMILESCOC(C(=O)N[C@@H]1CO[C@H](C(=O)O)C1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H16F3NO5/c1-23-14(15(16,17)18,9-5-3-2-4-6-9)13(22)19-10-7-11(12(20)21)24-8-10/h2-6,10-11H,7-8H2,1H3,(H,19,22)(H,20,21)/t10-,11-,14?/m0/s1
InChIKeyKKULEYCYTXDTEH-RFMBEDMFSA-N
MW347.29 g/mol
LogP1.45
Rot. Bonds5

About (2S,4S)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]oxolane-2-carboxylic acid

(2S,4S)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]oxolane-2-carboxylic acid (PubChem CID 122513290) has the molecular formula C15H16F3NO5 and a molecular weight of 347.29 g/mol. Its IUPAC name is (2S,4S)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]oxolane-2-carboxylic acid
PubChem CID122513290
Molecular FormulaC15H16F3NO5
Molecular Weight347.29 g/mol
Exact Mass347.10
IUPAC Name(2S,4S)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]oxolane-2-carboxylic acid
SMILESCOC(C(=O)N[C@@H]1CO[C@H](C(=O)O)C1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H16F3NO5/c1-23-14(15(16,17)18,9-5-3-2-4-6-9)13(22)19-10-7-11(12(20)21)24-8-10/h2-6,10-11H,7-8H2,1H3,(H,19,22)(H,20,21)/t10-,11-,14?/m0/s1
InChIKeyKKULEYCYTXDTEH-RFMBEDMFSA-N
XLogP1.45
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]oxolane-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]oxolane-2-carboxylic acid (CID 122513290) is (2S,4S)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]oxolane-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]oxolane-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]oxolane-2-carboxylic acid is COC(C(=O)N[C@@H]1CO[C@H](C(=O)O)C1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2S,4S)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]oxolane-2-carboxylic acid?
The InChIKey is KKULEYCYTXDTEH-RFMBEDMFSA-N. The full InChI is InChI=1S/C15H16F3NO5/c1-23-14(15(16,17)18,9-5-3-2-4-6-9)13(22)19-10-7-11(12(20)21)24-8-10/h2-6,10-11H,7-8H2,1H3,(H,19,22)(H,20,21)/t10-,11-,14?/m0/s1.
What are the key properties of (2S,4S)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]oxolane-2-carboxylic acid?
(2S,4S)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]oxolane-2-carboxylic acid has a molecular weight of 347.29 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]oxolane-2-carboxylic acid is sourced from PubChem (CID 122513290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).