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

C15H22F3NO5 — CID 15721025

IUPACethyl (3R,4R)-4-methyl-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pentanoate
SMILESCCOC(=O)C[C@H]([C@@H](C)C(=O)N1C(=O)OC[C@@H]1C(C)C)C(F)(F)F
InChIInChI=1S/C15H22F3NO5/c1-5-23-12(20)6-10(15(16,17)18)9(4)13(21)19-11(8(2)3)7-24-14(19)22/h8-11H,5-7H2,1-4H3/t9-,10-,11-/m1/s1
InChIKeyXAKAFPGHIKWZOD-GMTAPVOTSA-N
MW353.34 g/mol
LogP2.76
Rot. Bonds6

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

ethyl (3R,4R)-4-methyl-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pentanoate (PubChem CID 15721025) has the molecular formula C15H22F3NO5 and a molecular weight of 353.34 g/mol. Its IUPAC name is ethyl (3R,4R)-4-methyl-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Nameethyl (3R,4R)-4-methyl-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pentanoate
PubChem CID15721025
Molecular FormulaC15H22F3NO5
Molecular Weight353.34 g/mol
Exact Mass353.15
IUPAC Nameethyl (3R,4R)-4-methyl-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pentanoate
SMILESCCOC(=O)C[C@H]([C@@H](C)C(=O)N1C(=O)OC[C@@H]1C(C)C)C(F)(F)F
InChIInChI=1S/C15H22F3NO5/c1-5-23-12(20)6-10(15(16,17)18)9(4)13(21)19-11(8(2)3)7-24-14(19)22/h8-11H,5-7H2,1-4H3/t9-,10-,11-/m1/s1
InChIKeyXAKAFPGHIKWZOD-GMTAPVOTSA-N
XLogP2.76
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-4-methyl-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pentanoate?
The IUPAC name of ethyl (3R,4R)-4-methyl-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pentanoate (CID 15721025) is ethyl (3R,4R)-4-methyl-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pentanoate.
What is the SMILES notation for ethyl (3R,4R)-4-methyl-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pentanoate?
The canonical SMILES for ethyl (3R,4R)-4-methyl-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pentanoate is CCOC(=O)C[C@H]([C@@H](C)C(=O)N1C(=O)OC[C@@H]1C(C)C)C(F)(F)F.
What is the InChIKey of ethyl (3R,4R)-4-methyl-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pentanoate?
The InChIKey is XAKAFPGHIKWZOD-GMTAPVOTSA-N. The full InChI is InChI=1S/C15H22F3NO5/c1-5-23-12(20)6-10(15(16,17)18)9(4)13(21)19-11(8(2)3)7-24-14(19)22/h8-11H,5-7H2,1-4H3/t9-,10-,11-/m1/s1.
What are the key properties of ethyl (3R,4R)-4-methyl-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pentanoate?
ethyl (3R,4R)-4-methyl-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pentanoate has a molecular weight of 353.34 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-4-methyl-5-oxo-5-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pentanoate is sourced from PubChem (CID 15721025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).