tert-butyl (4S,5R)-4-(fluoromethyl)-5-[4-(fluoromethylsulfonyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C18H25F2NO5S — CID 68720375

IUPACtert-butyl (4S,5R)-4-(fluoromethyl)-5-[4-(fluoromethylsulfonyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(S(=O)(=O)CF)cc2)OC1(C)C
InChIInChI=1S/C18H25F2NO5S/c1-17(2,3)26-16(22)21-14(10-19)15(25-18(21,4)5)12-6-8-13(9-7-12)27(23,24)11-20/h6-9,14-15H,10-11H2,1-5H3/t14-,15-/m1/s1
InChIKeyHHYUOOQTLSXHMQ-HUUCEWRRSA-N
MW405.46 g/mol
LogP3.77
Rot. Bonds4

About tert-butyl (4S,5R)-4-(fluoromethyl)-5-[4-(fluoromethylsulfonyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-(fluoromethyl)-5-[4-(fluoromethylsulfonyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 68720375) has the molecular formula C18H25F2NO5S and a molecular weight of 405.46 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-(fluoromethyl)-5-[4-(fluoromethylsulfonyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-(fluoromethyl)-5-[4-(fluoromethylsulfonyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID68720375
Molecular FormulaC18H25F2NO5S
Molecular Weight405.46 g/mol
Exact Mass405.14
IUPAC Nametert-butyl (4S,5R)-4-(fluoromethyl)-5-[4-(fluoromethylsulfonyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(S(=O)(=O)CF)cc2)OC1(C)C
InChIInChI=1S/C18H25F2NO5S/c1-17(2,3)26-16(22)21-14(10-19)15(25-18(21,4)5)12-6-8-13(9-7-12)27(23,24)11-20/h6-9,14-15H,10-11H2,1-5H3/t14-,15-/m1/s1
InChIKeyHHYUOOQTLSXHMQ-HUUCEWRRSA-N
XLogP3.77
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-(fluoromethyl)-5-[4-(fluoromethylsulfonyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-(fluoromethyl)-5-[4-(fluoromethylsulfonyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 68720375) is tert-butyl (4S,5R)-4-(fluoromethyl)-5-[4-(fluoromethylsulfonyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-(fluoromethyl)-5-[4-(fluoromethylsulfonyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-(fluoromethyl)-5-[4-(fluoromethylsulfonyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(S(=O)(=O)CF)cc2)OC1(C)C.
What is the InChIKey of tert-butyl (4S,5R)-4-(fluoromethyl)-5-[4-(fluoromethylsulfonyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is HHYUOOQTLSXHMQ-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H25F2NO5S/c1-17(2,3)26-16(22)21-14(10-19)15(25-18(21,4)5)12-6-8-13(9-7-12)27(23,24)11-20/h6-9,14-15H,10-11H2,1-5H3/t14-,15-/m1/s1.
What are the key properties of tert-butyl (4S,5R)-4-(fluoromethyl)-5-[4-(fluoromethylsulfonyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-(fluoromethyl)-5-[4-(fluoromethylsulfonyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 405.46 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-(fluoromethyl)-5-[4-(fluoromethylsulfonyl)phenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 68720375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).