[(2S,4R)-2,4-dimethyl-5-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-5-oxopentyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C27H30F3NO6 — CID 10414361

IUPAC[(2S,4R)-2,4-dimethyl-5-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-5-oxopentyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOC(C(=O)OC[C@@H](C)C[C@@H](C)C(=O)N1C(=O)O[C@H](c2ccccc2)[C@@H]1C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C27H30F3NO6/c1-17(16-36-24(33)26(35-4,27(28,29)30)21-13-9-6-10-14-21)15-18(2)23(32)31-19(3)22(37-25(31)34)20-11-7-5-8-12-20/h5-14,17-19,22H,15-16H2,1-4H3/t17-,18+,19-,22-,26?/m0/s1
InChIKeyHXQMBWWEMIQJFT-GFARKPMHSA-N
MW521.53 g/mol
LogP5.40
Rot. Bonds9

About [(2S,4R)-2,4-dimethyl-5-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-5-oxopentyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2S,4R)-2,4-dimethyl-5-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-5-oxopentyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10414361) has the molecular formula C27H30F3NO6 and a molecular weight of 521.53 g/mol. Its IUPAC name is [(2S,4R)-2,4-dimethyl-5-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-5-oxopentyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2S,4R)-2,4-dimethyl-5-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-5-oxopentyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID10414361
Molecular FormulaC27H30F3NO6
Molecular Weight521.53 g/mol
Exact Mass521.20
IUPAC Name[(2S,4R)-2,4-dimethyl-5-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-5-oxopentyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOC(C(=O)OC[C@@H](C)C[C@@H](C)C(=O)N1C(=O)O[C@H](c2ccccc2)[C@@H]1C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C27H30F3NO6/c1-17(16-36-24(33)26(35-4,27(28,29)30)21-13-9-6-10-14-21)15-18(2)23(32)31-19(3)22(37-25(31)34)20-11-7-5-8-12-20/h5-14,17-19,22H,15-16H2,1-4H3/t17-,18+,19-,22-,26?/m0/s1
InChIKeyHXQMBWWEMIQJFT-GFARKPMHSA-N
XLogP5.40
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.53
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S,4R)-2,4-dimethyl-5-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-5-oxopentyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2,4-dimethyl-5-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-5-oxopentyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2S,4R)-2,4-dimethyl-5-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-5-oxopentyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10414361) is [(2S,4R)-2,4-dimethyl-5-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-5-oxopentyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2S,4R)-2,4-dimethyl-5-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-5-oxopentyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2S,4R)-2,4-dimethyl-5-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-5-oxopentyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is COC(C(=O)OC[C@@H](C)C[C@@H](C)C(=O)N1C(=O)O[C@H](c2ccccc2)[C@@H]1C)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2S,4R)-2,4-dimethyl-5-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-5-oxopentyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is HXQMBWWEMIQJFT-GFARKPMHSA-N. The full InChI is InChI=1S/C27H30F3NO6/c1-17(16-36-24(33)26(35-4,27(28,29)30)21-13-9-6-10-14-21)15-18(2)23(32)31-19(3)22(37-25(31)34)20-11-7-5-8-12-20/h5-14,17-19,22H,15-16H2,1-4H3/t17-,18+,19-,22-,26?/m0/s1.
What are the key properties of [(2S,4R)-2,4-dimethyl-5-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-5-oxopentyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2S,4R)-2,4-dimethyl-5-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-5-oxopentyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 521.53 g/mol, XLogP of 5.40, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2,4-dimethyl-5-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-5-oxopentyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10414361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).