[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl] (2R)-3,3,3-trifluoro-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]propanoate

C21H20F3NO6 — CID 102175288

IUPAC[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl] (2R)-3,3,3-trifluoro-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]propanoate
SMILESCOc1ccc([C@@H](O)[C@H](C(=O)ON2C(=O)OC[C@@H]2Cc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C21H20F3NO6/c1-29-16-9-7-14(8-10-16)18(26)17(21(22,23)24)19(27)31-25-15(12-30-20(25)28)11-13-5-3-2-4-6-13/h2-10,15,17-18,26H,11-12H2,1H3/t15-,17+,18+/m0/s1
InChIKeyNOUGUHVIHJPPQP-CGTJXYLNSA-N
MW439.39 g/mol
LogP3.43
Rot. Bonds7

About [(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl] (2R)-3,3,3-trifluoro-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]propanoate

[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl] (2R)-3,3,3-trifluoro-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]propanoate (PubChem CID 102175288) has the molecular formula C21H20F3NO6 and a molecular weight of 439.39 g/mol. Its IUPAC name is [(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl] (2R)-3,3,3-trifluoro-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]propanoate.

Molecular Properties

Compound Name[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl] (2R)-3,3,3-trifluoro-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]propanoate
PubChem CID102175288
Molecular FormulaC21H20F3NO6
Molecular Weight439.39 g/mol
Exact Mass439.12
IUPAC Name[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl] (2R)-3,3,3-trifluoro-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]propanoate
SMILESCOc1ccc([C@@H](O)[C@H](C(=O)ON2C(=O)OC[C@@H]2Cc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C21H20F3NO6/c1-29-16-9-7-14(8-10-16)18(26)17(21(22,23)24)19(27)31-25-15(12-30-20(25)28)11-13-5-3-2-4-6-13/h2-10,15,17-18,26H,11-12H2,1H3/t15-,17+,18+/m0/s1
InChIKeyNOUGUHVIHJPPQP-CGTJXYLNSA-N
XLogP3.43
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-benzyl-2-oxo-1,3-oxazolidin-3-yl) propanoate
CID 175019030
(4S)-3-[(2S)-2-azido-2-(4-methoxyphenyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
CID 10546847
(4R)-4-benzyl-3-[(2R)-2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetyl]-1,3-oxazolidin-2-one
CID 69073753
(4R)-4-benzyl-3-[(Z)-2-fluoro-3-(4-methoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 118550949
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10497286
(4R)-4-benzyl-3-[2-(4-methoxyphenyl)ethynyl]-1,3-oxazolidin-2-one
CID 122222020
(4S)-4-benzyl-3-[(3R)-3-butyl-3-[(S)-hydroxy-(4-methoxyphenyl)methyl]non-1-en-2-yl]-1,3-oxazolidin-2-one
CID 25174125
(4S)-4-phenyl-3-[4,4,4-trifluoro-3-(4-methoxyphenyl)butanoyl]-1,3-oxazolidin-2-one
CID 15472864
benzyl N-[(1R,2S)-2-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3,3,3-trifluoro-1-phenylpropyl]carbamate
CID 101414043
(4S)-4-benzyl-3-[(3R)-3-ethyl-3-[(S)-hydroxy-(4-methoxyphenyl)methyl]non-1-en-2-yl]-1,3-oxazolidin-2-one
CID 25174122
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-(trifluoromethyl)hexyl]-1,3-oxazolidin-2-one
CID 101364892

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl] (2R)-3,3,3-trifluoro-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]propanoate?
The IUPAC name of [(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl] (2R)-3,3,3-trifluoro-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]propanoate (CID 102175288) is [(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl] (2R)-3,3,3-trifluoro-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]propanoate.
What is the SMILES notation for [(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl] (2R)-3,3,3-trifluoro-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]propanoate?
The canonical SMILES for [(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl] (2R)-3,3,3-trifluoro-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]propanoate is COc1ccc([C@@H](O)[C@H](C(=O)ON2C(=O)OC[C@@H]2Cc2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of [(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl] (2R)-3,3,3-trifluoro-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]propanoate?
The InChIKey is NOUGUHVIHJPPQP-CGTJXYLNSA-N. The full InChI is InChI=1S/C21H20F3NO6/c1-29-16-9-7-14(8-10-16)18(26)17(21(22,23)24)19(27)31-25-15(12-30-20(25)28)11-13-5-3-2-4-6-13/h2-10,15,17-18,26H,11-12H2,1H3/t15-,17+,18+/m0/s1.
What are the key properties of [(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl] (2R)-3,3,3-trifluoro-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]propanoate?
[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl] (2R)-3,3,3-trifluoro-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]propanoate has a molecular weight of 439.39 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl] (2R)-3,3,3-trifluoro-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]propanoate is sourced from PubChem (CID 102175288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).