methyl (2S,4S)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]oxolane-2-carboxylate

C16H18F3NO5 — CID 122533690

IUPACmethyl (2S,4S)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]oxolane-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)CO1
InChIInChI=1S/C16H18F3NO5/c1-23-13(21)12-8-11(9-25-12)20-14(22)15(24-2,16(17,18)19)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3,(H,20,22)/t11-,12-,15+/m0/s1
InChIKeySQXLWWZAQGQNDQ-SLEUVZQESA-N
MW361.32 g/mol
LogP1.54
Rot. Bonds5

About methyl (2S,4S)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]oxolane-2-carboxylate

methyl (2S,4S)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]oxolane-2-carboxylate (PubChem CID 122533690) has the molecular formula C16H18F3NO5 and a molecular weight of 361.32 g/mol. Its IUPAC name is methyl (2S,4S)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]oxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]oxolane-2-carboxylate
PubChem CID122533690
Molecular FormulaC16H18F3NO5
Molecular Weight361.32 g/mol
Exact Mass361.11
IUPAC Namemethyl (2S,4S)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]oxolane-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)CO1
InChIInChI=1S/C16H18F3NO5/c1-23-13(21)12-8-11(9-25-12)20-14(22)15(24-2,16(17,18)19)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3,(H,20,22)/t11-,12-,15+/m0/s1
InChIKeySQXLWWZAQGQNDQ-SLEUVZQESA-N
XLogP1.54
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]oxolane-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]oxolane-2-carboxylate (CID 122533690) is methyl (2S,4S)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]oxolane-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]oxolane-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]oxolane-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)CO1.
What is the InChIKey of methyl (2S,4S)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]oxolane-2-carboxylate?
The InChIKey is SQXLWWZAQGQNDQ-SLEUVZQESA-N. The full InChI is InChI=1S/C16H18F3NO5/c1-23-13(21)12-8-11(9-25-12)20-14(22)15(24-2,16(17,18)19)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3,(H,20,22)/t11-,12-,15+/m0/s1.
What are the key properties of methyl (2S,4S)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]oxolane-2-carboxylate?
methyl (2S,4S)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]oxolane-2-carboxylate has a molecular weight of 361.32 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]oxolane-2-carboxylate is sourced from PubChem (CID 122533690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).