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

C25H26F3NO7 — CID 101061225

About 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

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 (PubChem CID 101061225) has the molecular formula C25H26F3NO7 and a molecular weight of 509.48 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 101061225
• Molecular Formula: C25H26F3NO7
• Molecular Weight: 509.48 g/mol
• Exact Mass: 509.17
• IUPAC Name: 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
• SMILES: COC(=O)C(C)(C)[C@@]1(C(=O)OC)C[C@H](N(C(=O)C(F)(F)F)[C@H](C)c2cccc3ccccc23)C(=O)O1
• InChI: InChI=1S/C25H26F3NO7/c1-14(16-12-8-10-15-9-6-7-11-17(15)16)29(20(31)25(26,27)28)18-13-24(22(33)35-5,36-19(18)30)23(2,3)21(32)34-4/h6-12,14,18H,13H2,1-5H3/t14-,18+,24+/m1/s1
• InChIKey: XKRBLJHWUAOOJC-OSDILXSKSA-N
• XLogP: 3.72
• TPSA: 99.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.48
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)C(C)(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-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-5-oxooxolane-2-carboxylate?

The InChIKey is XKRBLJHWUAOOJC-OSDILXSKSA-N. The full InChI is InChI=1S/C25H26F3NO7/c1-14(16-12-8-10-15-9-6-7-11-17(15)16)29(20(31)25(26,27)28)18-13-24(22(33)35-5,36-19(18)30)23(2,3)21(32)34-4/h6-12,14,18H,13H2,1-5H3/t14-,18+,24+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 509.48 g/mol, XLogP of 3.72, 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)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-5-oxooxolane-2-carboxylate is sourced from PubChem (CID 101061225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).