1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylphenyl)-1,3-oxazolidin-3-yl]ethanone

C15H20FNO2 — CID 58830747

IUPAC1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylphenyl)-1,3-oxazolidin-3-yl]ethanone
SMILESCC(=O)N1[C@H](CF)[C@@H](c2ccc(C)cc2)OC1(C)C
InChIInChI=1S/C15H20FNO2/c1-10-5-7-12(8-6-10)14-13(9-16)17(11(2)18)15(3,4)19-14/h5-8,13-14H,9H2,1-4H3/t13-,14-/m1/s1
InChIKeyZEMGQKSEPDQPOJ-ZIAGYGMSSA-N
MW265.33 g/mol
LogP2.99
Rot. Bonds2

About 1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylphenyl)-1,3-oxazolidin-3-yl]ethanone

1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylphenyl)-1,3-oxazolidin-3-yl]ethanone (PubChem CID 58830747) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is 1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylphenyl)-1,3-oxazolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylphenyl)-1,3-oxazolidin-3-yl]ethanone
PubChem CID58830747
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylphenyl)-1,3-oxazolidin-3-yl]ethanone
SMILESCC(=O)N1[C@H](CF)[C@@H](c2ccc(C)cc2)OC1(C)C
InChIInChI=1S/C15H20FNO2/c1-10-5-7-12(8-6-10)14-13(9-16)17(11(2)18)15(3,4)19-14/h5-8,13-14H,9H2,1-4H3/t13-,14-/m1/s1
InChIKeyZEMGQKSEPDQPOJ-ZIAGYGMSSA-N
XLogP2.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-Dimethyl-5-phenyl-1,3-oxazolidine
CID 434666
Mlv 6976
CID 65882
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-phenylpyrrolidin-1-yl)ethanone
CID 44444631
3,4-Dimethyl-5-Phenyl-1,3-Oxazolidin-2-One
CID 237192
Ephedroxane
CID 161171
(4S,5S)-3,4-Dimethyl-5-phenyl-1,3-oxazolidin-2-one
CID 177727
Pyrrolidine, 1-(beta-ethoxyphenethyl)-
CID 99787
Mlv 3076
CID 128596
Crl 40875
CID 3024955
2-Oxazolidinone, 3-(3-(hexahydro-1H-azepin-1-yl)propyl)-4-(2-methylpropyl)-5-phenyl-, (4R-cis)-
CID 3064674
2-Oxazolidinone, 3-(3-(hexahydro-1H-azepin-1-yl)propyl)-4-(2-methylpropyl)-5-phenyl-, (4S-trans)-
CID 3064675
2-Oxazolidinone, 3-(3-(hexahydro-1H-azepin-1-yl)propyl)-4-(2-methylpropyl)-5-phenyl-, (4R-trans)-
CID 3064676

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylphenyl)-1,3-oxazolidin-3-yl]ethanone?
The IUPAC name of 1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylphenyl)-1,3-oxazolidin-3-yl]ethanone (CID 58830747) is 1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylphenyl)-1,3-oxazolidin-3-yl]ethanone.
What is the SMILES notation for 1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylphenyl)-1,3-oxazolidin-3-yl]ethanone?
The canonical SMILES for 1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylphenyl)-1,3-oxazolidin-3-yl]ethanone is CC(=O)N1[C@H](CF)[C@@H](c2ccc(C)cc2)OC1(C)C.
What is the InChIKey of 1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylphenyl)-1,3-oxazolidin-3-yl]ethanone?
The InChIKey is ZEMGQKSEPDQPOJ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-10-5-7-12(8-6-10)14-13(9-16)17(11(2)18)15(3,4)19-14/h5-8,13-14H,9H2,1-4H3/t13-,14-/m1/s1.
What are the key properties of 1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylphenyl)-1,3-oxazolidin-3-yl]ethanone?
1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylphenyl)-1,3-oxazolidin-3-yl]ethanone has a molecular weight of 265.33 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylphenyl)-1,3-oxazolidin-3-yl]ethanone is sourced from PubChem (CID 58830747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).