1-[(3S,4R,5S)-5-ethyl-2,3-diphenyl-1,2-oxazolidin-4-yl]-2-hydroxy-2-methylpropan-1-one

C21H25NO3 — CID 101374519

IUPAC1-[(3S,4R,5S)-5-ethyl-2,3-diphenyl-1,2-oxazolidin-4-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC[C@@H]1ON(c2ccccc2)[C@H](c2ccccc2)[C@H]1C(=O)C(C)(C)O
InChIInChI=1S/C21H25NO3/c1-4-17-18(20(23)21(2,3)24)19(15-11-7-5-8-12-15)22(25-17)16-13-9-6-10-14-16/h5-14,17-19,24H,4H2,1-3H3/t17-,18-,19+/m0/s1
InChIKeyXGEHGRVKHONGAK-GBESFXJTSA-N
MW339.44 g/mol
LogP3.91
Rot. Bonds5

About 1-[(3S,4R,5S)-5-ethyl-2,3-diphenyl-1,2-oxazolidin-4-yl]-2-hydroxy-2-methylpropan-1-one

1-[(3S,4R,5S)-5-ethyl-2,3-diphenyl-1,2-oxazolidin-4-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 101374519) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[(3S,4R,5S)-5-ethyl-2,3-diphenyl-1,2-oxazolidin-4-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3S,4R,5S)-5-ethyl-2,3-diphenyl-1,2-oxazolidin-4-yl]-2-hydroxy-2-methylpropan-1-one
PubChem CID101374519
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name1-[(3S,4R,5S)-5-ethyl-2,3-diphenyl-1,2-oxazolidin-4-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC[C@@H]1ON(c2ccccc2)[C@H](c2ccccc2)[C@H]1C(=O)C(C)(C)O
InChIInChI=1S/C21H25NO3/c1-4-17-18(20(23)21(2,3)24)19(15-11-7-5-8-12-15)22(25-17)16-13-9-6-10-14-16/h5-14,17-19,24H,4H2,1-3H3/t17-,18-,19+/m0/s1
InChIKeyXGEHGRVKHONGAK-GBESFXJTSA-N
XLogP3.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R,5S)-5-methyl-2,3-diphenyl-1,2-oxazolidine-4-carboxamide
CID 10517014
ethyl 5-methyl-2,3-diphenyl-1,2-oxazolidine-4-carboxylate
CID 23270968
[(3S,4R,5S)-2,3-diphenyl-5-propyl-1,2-oxazolidin-4-yl]-(2-sulfanylidene-1,3-thiazolidin-3-yl)methanone
CID 134998206
(3S,4S,5S)-4-[(4-ethoxyphenyl)carbamoyl]-2,3-diphenyl-1,2-oxazolidine-5-carboxylic acid
CID 26370580
methyl 2-[(3S,4R,5R)-5-(3-methylphenyl)-2,3-diphenyl-1,2-oxazolidin-4-yl]-2-oxoacetate
CID 132504109
2,3,4,5-tetraphenyl-1,2-oxazolidine
CID 23270967
methyl 2-[(3S,4R,5R)-3,5-bis(4-bromophenyl)-2-phenyl-1,2-oxazolidin-4-yl]-2-oxoacetate
CID 132504112
(3R,4S,5R)-3-(2-chlorophenyl)-5-ethyl-4-nitro-2-phenyl-1,2-oxazolidine
CID 135054958
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 5-methyl-2,3-diphenyl-1,2-oxazolidine-4-carboxylate
CID 45277358
1-[(2S,3R)-2,3-diphenylaziridin-1-yl]-2,2-dimethylpropan-1-one
CID 14925845
(3S,4S,5R)-4-[(4-fluorophenyl)carbamoyl]-2,3-diphenyl-1,2-oxazolidine-5-carboxylic acid
CID 7353086
(3S,4S,5R)-4-[(4-chlorophenyl)carbamoyl]-2,3-diphenyl-1,2-oxazolidine-5-carboxylic acid
CID 51505881

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R,5S)-5-ethyl-2,3-diphenyl-1,2-oxazolidin-4-yl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-[(3S,4R,5S)-5-ethyl-2,3-diphenyl-1,2-oxazolidin-4-yl]-2-hydroxy-2-methylpropan-1-one (CID 101374519) is 1-[(3S,4R,5S)-5-ethyl-2,3-diphenyl-1,2-oxazolidin-4-yl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3S,4R,5S)-5-ethyl-2,3-diphenyl-1,2-oxazolidin-4-yl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-[(3S,4R,5S)-5-ethyl-2,3-diphenyl-1,2-oxazolidin-4-yl]-2-hydroxy-2-methylpropan-1-one is CC[C@@H]1ON(c2ccccc2)[C@H](c2ccccc2)[C@H]1C(=O)C(C)(C)O.
What is the InChIKey of 1-[(3S,4R,5S)-5-ethyl-2,3-diphenyl-1,2-oxazolidin-4-yl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is XGEHGRVKHONGAK-GBESFXJTSA-N. The full InChI is InChI=1S/C21H25NO3/c1-4-17-18(20(23)21(2,3)24)19(15-11-7-5-8-12-15)22(25-17)16-13-9-6-10-14-16/h5-14,17-19,24H,4H2,1-3H3/t17-,18-,19+/m0/s1.
What are the key properties of 1-[(3S,4R,5S)-5-ethyl-2,3-diphenyl-1,2-oxazolidin-4-yl]-2-hydroxy-2-methylpropan-1-one?
1-[(3S,4R,5S)-5-ethyl-2,3-diphenyl-1,2-oxazolidin-4-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 339.44 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R,5S)-5-ethyl-2,3-diphenyl-1,2-oxazolidin-4-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 101374519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).