(4R,5R)-4-butyl-3-(tert-butylsulfanylmethyl)-5-phenyl-1,3-oxazolidin-2-one

C18H27NO2S — CID 11088537

IUPAC(4R,5R)-4-butyl-3-(tert-butylsulfanylmethyl)-5-phenyl-1,3-oxazolidin-2-one
SMILESCCCC[C@@H]1[C@@H](c2ccccc2)OC(=O)N1CSC(C)(C)C
InChIInChI=1S/C18H27NO2S/c1-5-6-12-15-16(14-10-8-7-9-11-14)21-17(20)19(15)13-22-18(2,3)4/h7-11,15-16H,5-6,12-13H2,1-4H3/t15-,16-/m1/s1
InChIKeyCBHZHJJSVWWADW-HZPDHXFCSA-N
MW321.49 g/mol
LogP5.23
Rot. Bonds6

About (4R,5R)-4-butyl-3-(tert-butylsulfanylmethyl)-5-phenyl-1,3-oxazolidin-2-one

(4R,5R)-4-butyl-3-(tert-butylsulfanylmethyl)-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 11088537) has the molecular formula C18H27NO2S and a molecular weight of 321.49 g/mol. Its IUPAC name is (4R,5R)-4-butyl-3-(tert-butylsulfanylmethyl)-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-4-butyl-3-(tert-butylsulfanylmethyl)-5-phenyl-1,3-oxazolidin-2-one
PubChem CID11088537
Molecular FormulaC18H27NO2S
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC Name(4R,5R)-4-butyl-3-(tert-butylsulfanylmethyl)-5-phenyl-1,3-oxazolidin-2-one
SMILESCCCC[C@@H]1[C@@H](c2ccccc2)OC(=O)N1CSC(C)(C)C
InChIInChI=1S/C18H27NO2S/c1-5-6-12-15-16(14-10-8-7-9-11-14)21-17(20)19(15)13-22-18(2,3)4/h7-11,15-16H,5-6,12-13H2,1-4H3/t15-,16-/m1/s1
InChIKeyCBHZHJJSVWWADW-HZPDHXFCSA-N
XLogP5.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.49
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,5R)-3-(tert-butylsulfanylmethyl)-5-(4-methoxyphenyl)-4-pentyl-1,3-oxazolidin-2-one
CID 135050504
4-butyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carboxamide
CID 57349114
4-methyl-5-phenyl-3-propyl-1,3-oxazolidin-2-one
CID 19370117
4-butyl-3-methylidene-5-phenyloxolan-2-one
CID 15646352
(4R,5S)-4-methyl-3-[(2R)-2-methylheptanoyl]-5-phenyl-1,3-oxazolidin-2-one
CID 69090577
5-butyl-3-(2,2-dimethylpropyl)-2-phenylimidazolidin-4-one
CID 83246817
(5R,6S)-3-butyl-5,6-diphenyl-1,3-oxazinan-2-one
CID 101240736
2-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl)octanoic acid
CID 142774649
3-butyl-1-(hydroxymethyl)-4-phenylazetidin-2-one
CID 11776163
(4R,5S)-4-methyl-3-(2-methylsulfanylacetyl)-5-phenyl-1,3-oxazolidin-2-one
CID 11832333
(4S,5S)-3-benzyl-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11086728
(4R,5S)-3-benzyl-5-[(1S)-1,2-dihydroxyethyl]-4-tetradecyl-1,3-oxazolidin-2-one
CID 56653265

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-butyl-3-(tert-butylsulfanylmethyl)-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5R)-4-butyl-3-(tert-butylsulfanylmethyl)-5-phenyl-1,3-oxazolidin-2-one (CID 11088537) is (4R,5R)-4-butyl-3-(tert-butylsulfanylmethyl)-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5R)-4-butyl-3-(tert-butylsulfanylmethyl)-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5R)-4-butyl-3-(tert-butylsulfanylmethyl)-5-phenyl-1,3-oxazolidin-2-one is CCCC[C@@H]1[C@@H](c2ccccc2)OC(=O)N1CSC(C)(C)C.
What is the InChIKey of (4R,5R)-4-butyl-3-(tert-butylsulfanylmethyl)-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is CBHZHJJSVWWADW-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H27NO2S/c1-5-6-12-15-16(14-10-8-7-9-11-14)21-17(20)19(15)13-22-18(2,3)4/h7-11,15-16H,5-6,12-13H2,1-4H3/t15-,16-/m1/s1.
What are the key properties of (4R,5R)-4-butyl-3-(tert-butylsulfanylmethyl)-5-phenyl-1,3-oxazolidin-2-one?
(4R,5R)-4-butyl-3-(tert-butylsulfanylmethyl)-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 321.49 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-butyl-3-(tert-butylsulfanylmethyl)-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11088537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).