(4R,5S)-4-methyl-3-[(4S)-4-methylhexanoyl]-5-phenyl-1,3-oxazolidin-2-one

C17H23NO3 — CID 57040880

IUPAC(4R,5S)-4-methyl-3-[(4S)-4-methylhexanoyl]-5-phenyl-1,3-oxazolidin-2-one
SMILESCC[C@H](C)CCC(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C17H23NO3/c1-4-12(2)10-11-15(19)18-13(3)16(21-17(18)20)14-8-6-5-7-9-14/h5-9,12-13,16H,4,10-11H2,1-3H3/t12-,13+,16+/m0/s1
InChIKeyGJOBEUUSTJWCJF-WOSRLPQWSA-N
MW289.37 g/mol
LogP3.92
Rot. Bonds5

About (4R,5S)-4-methyl-3-[(4S)-4-methylhexanoyl]-5-phenyl-1,3-oxazolidin-2-one

(4R,5S)-4-methyl-3-[(4S)-4-methylhexanoyl]-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 57040880) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is (4R,5S)-4-methyl-3-[(4S)-4-methylhexanoyl]-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-4-methyl-3-[(4S)-4-methylhexanoyl]-5-phenyl-1,3-oxazolidin-2-one
PubChem CID57040880
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name(4R,5S)-4-methyl-3-[(4S)-4-methylhexanoyl]-5-phenyl-1,3-oxazolidin-2-one
SMILESCC[C@H](C)CCC(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C17H23NO3/c1-4-12(2)10-11-15(19)18-13(3)16(21-17(18)20)14-8-6-5-7-9-14/h5-9,12-13,16H,4,10-11H2,1-3H3/t12-,13+,16+/m0/s1
InChIKeyGJOBEUUSTJWCJF-WOSRLPQWSA-N
XLogP3.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-methyl-3-[(4S)-4-methylhexanoyl]-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-4-methyl-3-[(4S)-4-methylhexanoyl]-5-phenyl-1,3-oxazolidin-2-one (CID 57040880) is (4R,5S)-4-methyl-3-[(4S)-4-methylhexanoyl]-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-4-methyl-3-[(4S)-4-methylhexanoyl]-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-4-methyl-3-[(4S)-4-methylhexanoyl]-5-phenyl-1,3-oxazolidin-2-one is CC[C@H](C)CCC(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C.
What is the InChIKey of (4R,5S)-4-methyl-3-[(4S)-4-methylhexanoyl]-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is GJOBEUUSTJWCJF-WOSRLPQWSA-N. The full InChI is InChI=1S/C17H23NO3/c1-4-12(2)10-11-15(19)18-13(3)16(21-17(18)20)14-8-6-5-7-9-14/h5-9,12-13,16H,4,10-11H2,1-3H3/t12-,13+,16+/m0/s1.
What are the key properties of (4R,5S)-4-methyl-3-[(4S)-4-methylhexanoyl]-5-phenyl-1,3-oxazolidin-2-one?
(4R,5S)-4-methyl-3-[(4S)-4-methylhexanoyl]-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 289.37 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-methyl-3-[(4S)-4-methylhexanoyl]-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 57040880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).