methyl (2R,4S)-2-(2-ethoxy-2-oxoethyl)-5-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate

C20H22F3NO7 — CID 101061220

IUPACmethyl (2R,4S)-2-(2-ethoxy-2-oxoethyl)-5-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate
SMILESCCOC(=O)C[C@@]1(C(=O)OC)C[C@H](N(C(=O)C(F)(F)F)[C@H](C)c2ccccc2)C(=O)O1
InChIInChI=1S/C20H22F3NO7/c1-4-30-15(25)11-19(18(28)29-3)10-14(16(26)31-19)24(17(27)20(21,22)23)12(2)13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3/t12-,14+,19-/m1/s1
InChIKeyKNGWCJMUJADSAE-SPKLELGKSA-N
MW445.39 g/mol
LogP2.32
Rot. Bonds7

About methyl (2R,4S)-2-(2-ethoxy-2-oxoethyl)-5-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate

methyl (2R,4S)-2-(2-ethoxy-2-oxoethyl)-5-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate (PubChem CID 101061220) has the molecular formula C20H22F3NO7 and a molecular weight of 445.39 g/mol. Its IUPAC name is methyl (2R,4S)-2-(2-ethoxy-2-oxoethyl)-5-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-2-(2-ethoxy-2-oxoethyl)-5-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate
PubChem CID101061220
Molecular FormulaC20H22F3NO7
Molecular Weight445.39 g/mol
Exact Mass445.13
IUPAC Namemethyl (2R,4S)-2-(2-ethoxy-2-oxoethyl)-5-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate
SMILESCCOC(=O)C[C@@]1(C(=O)OC)C[C@H](N(C(=O)C(F)(F)F)[C@H](C)c2ccccc2)C(=O)O1
InChIInChI=1S/C20H22F3NO7/c1-4-30-15(25)11-19(18(28)29-3)10-14(16(26)31-19)24(17(27)20(21,22)23)12(2)13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3/t12-,14+,19-/m1/s1
InChIKeyKNGWCJMUJADSAE-SPKLELGKSA-N
XLogP2.32
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]acetate
CID 11049600
Methyl 2-[benzyl-(2,2,2-trifluoroacetyl)amino]-2-(3,4,5-triacetyloxyoxolan-2-yl)acetate
CID 85380359
methyl (2R,4S)-2-(2-ethoxy-2-oxoethyl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-5-oxooxolane-2-carboxylate
CID 101061222
methyl (2R,4S)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-5-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate
CID 101061224
methyl (2R,4S)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-5-oxooxolane-2-carboxylate
CID 101061225
dimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-2-prop-2-enylpentanedioate
CID 101069636
dimethyl (2S,4S)-2-hydroxy-2-(2-methylprop-2-enyl)-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 101069647
dimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-2-prop-2-enylpentanedioate
CID 101069649
tert-butyl (3S)-3-(2-ethoxy-1-methoxy-2-oxoethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 67490874
Ethyl 1-benzyl-2-(3-ethoxyoxetan-3-yl)-4,5-dioxopyrrolidine-3-carboxylate
CID 123267762
[(3R,4R,5R,9R)-3,4-diacetyloxy-7-benzyl-6-oxo-1-oxa-7-azaspiro[4.4]nonan-9-yl] acetate
CID 10525319
[(3S,4S,5S,9S)-3,4-diacetyloxy-7-benzyl-6-oxo-1-oxa-7-azaspiro[4.4]nonan-9-yl] acetate
CID 100969811

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-2-(2-ethoxy-2-oxoethyl)-5-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate?
The IUPAC name of methyl (2R,4S)-2-(2-ethoxy-2-oxoethyl)-5-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate (CID 101061220) is methyl (2R,4S)-2-(2-ethoxy-2-oxoethyl)-5-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S)-2-(2-ethoxy-2-oxoethyl)-5-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate?
The canonical SMILES for methyl (2R,4S)-2-(2-ethoxy-2-oxoethyl)-5-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate is CCOC(=O)C[C@@]1(C(=O)OC)C[C@H](N(C(=O)C(F)(F)F)[C@H](C)c2ccccc2)C(=O)O1.
What is the InChIKey of methyl (2R,4S)-2-(2-ethoxy-2-oxoethyl)-5-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate?
The InChIKey is KNGWCJMUJADSAE-SPKLELGKSA-N. The full InChI is InChI=1S/C20H22F3NO7/c1-4-30-15(25)11-19(18(28)29-3)10-14(16(26)31-19)24(17(27)20(21,22)23)12(2)13-8-6-5-7-9-13/h5-9,12,14H,4,10-11H2,1-3H3/t12-,14+,19-/m1/s1.
What are the key properties of methyl (2R,4S)-2-(2-ethoxy-2-oxoethyl)-5-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate?
methyl (2R,4S)-2-(2-ethoxy-2-oxoethyl)-5-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate has a molecular weight of 445.39 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-2-(2-ethoxy-2-oxoethyl)-5-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate is sourced from PubChem (CID 101061220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).