methyl (2R,4S)-2-(2-ethoxy-2-oxoethyl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-5-oxooxolane-2-carboxylate

C24H24F3NO7 — CID 101061222

IUPACmethyl (2R,4S)-2-(2-ethoxy-2-oxoethyl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-5-oxooxolane-2-carboxylate
SMILESCCOC(=O)C[C@@]1(C(=O)OC)C[C@H](N(C(=O)C(F)(F)F)[C@H](C)c2cccc3ccccc23)C(=O)O1
InChIInChI=1S/C24H24F3NO7/c1-4-34-19(29)13-23(22(32)33-3)12-18(20(30)35-23)28(21(31)24(25,26)27)14(2)16-11-7-9-15-8-5-6-10-17(15)16/h5-11,14,18H,4,12-13H2,1-3H3/t14-,18+,23-/m1/s1
InChIKeyQYCHTKBYBLXPLS-XZRIDHLOSA-N
MW495.45 g/mol
LogP3.47
Rot. Bonds7

About methyl (2R,4S)-2-(2-ethoxy-2-oxoethyl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-5-oxooxolane-2-carboxylate

methyl (2R,4S)-2-(2-ethoxy-2-oxoethyl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-5-oxooxolane-2-carboxylate (PubChem CID 101061222) has the molecular formula C24H24F3NO7 and a molecular weight of 495.45 g/mol. Its IUPAC name is methyl (2R,4S)-2-(2-ethoxy-2-oxoethyl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-5-oxooxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-2-(2-ethoxy-2-oxoethyl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-5-oxooxolane-2-carboxylate
PubChem CID101061222
Molecular FormulaC24H24F3NO7
Molecular Weight495.45 g/mol
Exact Mass495.15
IUPAC Namemethyl (2R,4S)-2-(2-ethoxy-2-oxoethyl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-5-oxooxolane-2-carboxylate
SMILESCCOC(=O)C[C@@]1(C(=O)OC)C[C@H](N(C(=O)C(F)(F)F)[C@H](C)c2cccc3ccccc23)C(=O)O1
InChIInChI=1S/C24H24F3NO7/c1-4-34-19(29)13-23(22(32)33-3)12-18(20(30)35-23)28(21(31)24(25,26)27)14(2)16-11-7-9-15-8-5-6-10-17(15)16/h5-11,14,18H,4,12-13H2,1-3H3/t14-,18+,23-/m1/s1
InChIKeyQYCHTKBYBLXPLS-XZRIDHLOSA-N
XLogP3.47
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 53.47
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-(2-ethoxy-2-oxoethyl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-5-oxooxolane-2-carboxylate with MolForge

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Related Compounds

dimethyl (2S)-2-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-4-oxopentanedioate
CID 11282084
dimethyl (2R)-2-[[(1S)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-4-oxopentanedioate
CID 101061214
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-(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-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-prop-2-enylpentanedioate
CID 101069637
dimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 101069646
dimethyl (2S,4S)-2-hydroxy-2-(2-methylprop-2-enyl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 101069648

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-2-(2-ethoxy-2-oxoethyl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-5-oxooxolane-2-carboxylate?
The IUPAC name of 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) is methyl (2R,4S)-2-(2-ethoxy-2-oxoethyl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-5-oxooxolane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S)-2-(2-ethoxy-2-oxoethyl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-5-oxooxolane-2-carboxylate?
The canonical SMILES for methyl (2R,4S)-2-(2-ethoxy-2-oxoethyl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-5-oxooxolane-2-carboxylate is CCOC(=O)C[C@@]1(C(=O)OC)C[C@H](N(C(=O)C(F)(F)F)[C@H](C)c2cccc3ccccc23)C(=O)O1.
What is the InChIKey of methyl (2R,4S)-2-(2-ethoxy-2-oxoethyl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-5-oxooxolane-2-carboxylate?
The InChIKey is QYCHTKBYBLXPLS-XZRIDHLOSA-N. The full InChI is InChI=1S/C24H24F3NO7/c1-4-34-19(29)13-23(22(32)33-3)12-18(20(30)35-23)28(21(31)24(25,26)27)14(2)16-11-7-9-15-8-5-6-10-17(15)16/h5-11,14,18H,4,12-13H2,1-3H3/t14-,18+,23-/m1/s1.
What are the key properties of methyl (2R,4S)-2-(2-ethoxy-2-oxoethyl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-5-oxooxolane-2-carboxylate?
methyl (2R,4S)-2-(2-ethoxy-2-oxoethyl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-5-oxooxolane-2-carboxylate has a molecular weight of 495.45 g/mol, XLogP of 3.47, 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)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-5-oxooxolane-2-carboxylate is sourced from PubChem (CID 101061222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).