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

C21H24F3NO7 — CID 101061224

IUPACmethyl (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
SMILESCOC(=O)C(C)(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/C21H24F3NO7/c1-12(13-9-7-6-8-10-13)25(16(27)21(22,23)24)14-11-20(18(29)31-5,32-15(14)26)19(2,3)17(28)30-4/h6-10,12,14H,11H2,1-5H3/t12-,14+,20+/m1/s1
InChIKeyJBTQWVCLXWXLCV-VQZRKKFQSA-N
MW459.42 g/mol
LogP2.57
Rot. Bonds6

About 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

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 (PubChem CID 101061224) has the molecular formula C21H24F3NO7 and a molecular weight of 459.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID101061224
Molecular FormulaC21H24F3NO7
Molecular Weight459.42 g/mol
Exact Mass459.15
IUPAC Namemethyl (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
SMILESCOC(=O)C(C)(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/C21H24F3NO7/c1-12(13-9-7-6-8-10-13)25(16(27)21(22,23)24)14-11-20(18(29)31-5,32-15(14)26)19(2,3)17(28)30-4/h6-10,12,14H,11H2,1-5H3/t12-,14+,20+/m1/s1
InChIKeyJBTQWVCLXWXLCV-VQZRKKFQSA-N
XLogP2.57
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methyl (2R,4S)-2-(2-ethoxy-2-oxoethyl)-5-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate
CID 101061220
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)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-5-oxooxolane-2-carboxylate
CID 101061225
dimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 101069645
tert-butyl (3S)-3-(2-ethoxy-1-methoxy-2-oxoethyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 67490874

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C(C)(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-(1-methoxy-2-methyl-1-oxopropan-2-yl)-5-oxo-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]oxolane-2-carboxylate?
The InChIKey is JBTQWVCLXWXLCV-VQZRKKFQSA-N. The full InChI is InChI=1S/C21H24F3NO7/c1-12(13-9-7-6-8-10-13)25(16(27)21(22,23)24)14-11-20(18(29)31-5,32-15(14)26)19(2,3)17(28)30-4/h6-10,12,14H,11H2,1-5H3/t12-,14+,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 459.42 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101061224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).