ethyl (2S)-2-[(4S)-2,5-dioxo-4-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-1,3-oxazolidin-3-yl]-4-phenylbutanoate

C21H25F3N2O6 — CID 102269401

IUPACethyl (2S)-2-[(4S)-2,5-dioxo-4-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-1,3-oxazolidin-3-yl]-4-phenylbutanoate
SMILESCCOC(=O)[C@H](CCc1ccccc1)N1C(=O)OC(=O)[C@@H]1CCCCNC(=O)C(F)(F)F
InChIInChI=1S/C21H25F3N2O6/c1-2-31-17(27)16(12-11-14-8-4-3-5-9-14)26-15(18(28)32-20(26)30)10-6-7-13-25-19(29)21(22,23)24/h3-5,8-9,15-16H,2,6-7,10-13H2,1H3,(H,25,29)/t15-,16-/m0/s1
InChIKeyMFBPXWZWNNBFOR-HOTGVXAUSA-N
MW458.43 g/mol
LogP2.75
Rot. Bonds11

About ethyl (2S)-2-[(4S)-2,5-dioxo-4-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-1,3-oxazolidin-3-yl]-4-phenylbutanoate

ethyl (2S)-2-[(4S)-2,5-dioxo-4-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-1,3-oxazolidin-3-yl]-4-phenylbutanoate (PubChem CID 102269401) has the molecular formula C21H25F3N2O6 and a molecular weight of 458.43 g/mol. Its IUPAC name is ethyl (2S)-2-[(4S)-2,5-dioxo-4-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-1,3-oxazolidin-3-yl]-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(4S)-2,5-dioxo-4-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-1,3-oxazolidin-3-yl]-4-phenylbutanoate
PubChem CID102269401
Molecular FormulaC21H25F3N2O6
Molecular Weight458.43 g/mol
Exact Mass458.17
IUPAC Nameethyl (2S)-2-[(4S)-2,5-dioxo-4-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-1,3-oxazolidin-3-yl]-4-phenylbutanoate
SMILESCCOC(=O)[C@H](CCc1ccccc1)N1C(=O)OC(=O)[C@@H]1CCCCNC(=O)C(F)(F)F
InChIInChI=1S/C21H25F3N2O6/c1-2-31-17(27)16(12-11-14-8-4-3-5-9-14)26-15(18(28)32-20(26)30)10-6-7-13-25-19(29)21(22,23)24/h3-5,8-9,15-16H,2,6-7,10-13H2,1H3,(H,25,29)/t15-,16-/m0/s1
InChIKeyMFBPXWZWNNBFOR-HOTGVXAUSA-N
XLogP2.75
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(4S)-2,5-dioxo-4-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-1,3-oxazolidin-3-yl]-4-phenylbutanoate?
The IUPAC name of ethyl (2S)-2-[(4S)-2,5-dioxo-4-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-1,3-oxazolidin-3-yl]-4-phenylbutanoate (CID 102269401) is ethyl (2S)-2-[(4S)-2,5-dioxo-4-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-1,3-oxazolidin-3-yl]-4-phenylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[(4S)-2,5-dioxo-4-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-1,3-oxazolidin-3-yl]-4-phenylbutanoate?
The canonical SMILES for ethyl (2S)-2-[(4S)-2,5-dioxo-4-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-1,3-oxazolidin-3-yl]-4-phenylbutanoate is CCOC(=O)[C@H](CCc1ccccc1)N1C(=O)OC(=O)[C@@H]1CCCCNC(=O)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-[(4S)-2,5-dioxo-4-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-1,3-oxazolidin-3-yl]-4-phenylbutanoate?
The InChIKey is MFBPXWZWNNBFOR-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H25F3N2O6/c1-2-31-17(27)16(12-11-14-8-4-3-5-9-14)26-15(18(28)32-20(26)30)10-6-7-13-25-19(29)21(22,23)24/h3-5,8-9,15-16H,2,6-7,10-13H2,1H3,(H,25,29)/t15-,16-/m0/s1.
What are the key properties of ethyl (2S)-2-[(4S)-2,5-dioxo-4-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-1,3-oxazolidin-3-yl]-4-phenylbutanoate?
ethyl (2S)-2-[(4S)-2,5-dioxo-4-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-1,3-oxazolidin-3-yl]-4-phenylbutanoate has a molecular weight of 458.43 g/mol, XLogP of 2.75, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(4S)-2,5-dioxo-4-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-1,3-oxazolidin-3-yl]-4-phenylbutanoate is sourced from PubChem (CID 102269401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).