ethyl (3S,4S)-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-4-phenylmethoxy-3-(trifluoromethyl)pentanoate

C21H26F3NO6 — CID 134905124

IUPACethyl (3S,4S)-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-4-phenylmethoxy-3-(trifluoromethyl)pentanoate
SMILESCCOC(=O)C[C@@H]([C@H](OCc1ccccc1)C(=O)N1C(=O)OC[C@@H]1C(C)C)C(F)(F)F
InChIInChI=1S/C21H26F3NO6/c1-4-29-17(26)10-15(21(22,23)24)18(30-11-14-8-6-5-7-9-14)19(27)25-16(13(2)3)12-31-20(25)28/h5-9,13,15-16,18H,4,10-12H2,1-3H3/t15-,16+,18-/m0/s1
InChIKeyZPEPURIHVDTHSY-JZXOWHBKSA-N
MW445.43 g/mol
LogP3.71
Rot. Bonds9

About ethyl (3S,4S)-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-4-phenylmethoxy-3-(trifluoromethyl)pentanoate

ethyl (3S,4S)-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-4-phenylmethoxy-3-(trifluoromethyl)pentanoate (PubChem CID 134905124) has the molecular formula C21H26F3NO6 and a molecular weight of 445.43 g/mol. Its IUPAC name is ethyl (3S,4S)-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-4-phenylmethoxy-3-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Nameethyl (3S,4S)-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-4-phenylmethoxy-3-(trifluoromethyl)pentanoate
PubChem CID134905124
Molecular FormulaC21H26F3NO6
Molecular Weight445.43 g/mol
Exact Mass445.17
IUPAC Nameethyl (3S,4S)-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-4-phenylmethoxy-3-(trifluoromethyl)pentanoate
SMILESCCOC(=O)C[C@@H]([C@H](OCc1ccccc1)C(=O)N1C(=O)OC[C@@H]1C(C)C)C(F)(F)F
InChIInChI=1S/C21H26F3NO6/c1-4-29-17(26)10-15(21(22,23)24)18(30-11-14-8-6-5-7-9-14)19(27)25-16(13(2)3)12-31-20(25)28/h5-9,13,15-16,18H,4,10-12H2,1-3H3/t15-,16+,18-/m0/s1
InChIKeyZPEPURIHVDTHSY-JZXOWHBKSA-N
XLogP3.71
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3S,4S)-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-4-phenylmethoxy-3-(trifluoromethyl)pentanoate with MolForge

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Related Compounds

2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482
Z-O-tert-butyl-L-trans-4-hydroxyproline
CID 2802356
Boc-Hyp(Bzl)-OH
CID 11860409
2-[[4-Methyl-2-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]pentanoyl]amino]acetic acid
CID 23316621
(R)-2-benzyl 1-tert-butyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 820870
Z-Pyr-OtBu
CID 10615573
1-(Phenylmethyl) (2R,4R)-4-methoxy-1,2-pyrrolidinedicarboxylate
CID 11687747
(2S,4R)-1-[(benzyloxy)carbonyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 12849521
2-Benzyl 1-tert-butyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 13893414
1-benzyl 2-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 49757938
(r)-1-Benzyl 2-tert-butyl 4-oxopyrrolidine-1,2-dicarboxylate
CID 124632369
2-(1,1-Dimethylethyl) 1-(phenylmethyl) (2S)-1,2-pyrrolidinedicarboxylate
CID 7019799

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-4-phenylmethoxy-3-(trifluoromethyl)pentanoate?
The IUPAC name of ethyl (3S,4S)-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-4-phenylmethoxy-3-(trifluoromethyl)pentanoate (CID 134905124) is ethyl (3S,4S)-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-4-phenylmethoxy-3-(trifluoromethyl)pentanoate.
What is the SMILES notation for ethyl (3S,4S)-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-4-phenylmethoxy-3-(trifluoromethyl)pentanoate?
The canonical SMILES for ethyl (3S,4S)-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-4-phenylmethoxy-3-(trifluoromethyl)pentanoate is CCOC(=O)C[C@@H]([C@H](OCc1ccccc1)C(=O)N1C(=O)OC[C@@H]1C(C)C)C(F)(F)F.
What is the InChIKey of ethyl (3S,4S)-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-4-phenylmethoxy-3-(trifluoromethyl)pentanoate?
The InChIKey is ZPEPURIHVDTHSY-JZXOWHBKSA-N. The full InChI is InChI=1S/C21H26F3NO6/c1-4-29-17(26)10-15(21(22,23)24)18(30-11-14-8-6-5-7-9-14)19(27)25-16(13(2)3)12-31-20(25)28/h5-9,13,15-16,18H,4,10-12H2,1-3H3/t15-,16+,18-/m0/s1.
What are the key properties of ethyl (3S,4S)-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-4-phenylmethoxy-3-(trifluoromethyl)pentanoate?
ethyl (3S,4S)-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-4-phenylmethoxy-3-(trifluoromethyl)pentanoate has a molecular weight of 445.43 g/mol, XLogP of 3.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-4-phenylmethoxy-3-(trifluoromethyl)pentanoate is sourced from PubChem (CID 134905124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).