tert-butyl (4S)-4-[2-(4-fluorophenyl)sulfanylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C18H26FNO3S — CID 67176628

IUPACtert-butyl (4S)-4-[2-(4-fluorophenyl)sulfanylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CCSc2ccc(F)cc2)COC1(C)C
InChIInChI=1S/C18H26FNO3S/c1-17(2,3)23-16(21)20-14(12-22-18(20,4)5)10-11-24-15-8-6-13(19)7-9-15/h6-9,14H,10-12H2,1-5H3/t14-/m0/s1
InChIKeyNKVWULMADPYVEN-AWEZNQCLSA-N
MW355.48 g/mol
LogP4.68
Rot. Bonds4

About tert-butyl (4S)-4-[2-(4-fluorophenyl)sulfanylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[2-(4-fluorophenyl)sulfanylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 67176628) has the molecular formula C18H26FNO3S and a molecular weight of 355.48 g/mol. Its IUPAC name is tert-butyl (4S)-4-[2-(4-fluorophenyl)sulfanylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[2-(4-fluorophenyl)sulfanylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID67176628
Molecular FormulaC18H26FNO3S
Molecular Weight355.48 g/mol
Exact Mass355.16
IUPAC Nametert-butyl (4S)-4-[2-(4-fluorophenyl)sulfanylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CCSc2ccc(F)cc2)COC1(C)C
InChIInChI=1S/C18H26FNO3S/c1-17(2,3)23-16(21)20-14(12-22-18(20,4)5)10-11-24-15-8-6-13(19)7-9-15/h6-9,14H,10-12H2,1-5H3/t14-/m0/s1
InChIKeyNKVWULMADPYVEN-AWEZNQCLSA-N
XLogP4.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[2-(4-fluorophenyl)sulfanylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[2-(4-fluorophenyl)sulfanylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 67176628) is tert-butyl (4S)-4-[2-(4-fluorophenyl)sulfanylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[2-(4-fluorophenyl)sulfanylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[2-(4-fluorophenyl)sulfanylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](CCSc2ccc(F)cc2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-[2-(4-fluorophenyl)sulfanylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is NKVWULMADPYVEN-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26FNO3S/c1-17(2,3)23-16(21)20-14(12-22-18(20,4)5)10-11-24-15-8-6-13(19)7-9-15/h6-9,14H,10-12H2,1-5H3/t14-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[2-(4-fluorophenyl)sulfanylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[2-(4-fluorophenyl)sulfanylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 355.48 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[2-(4-fluorophenyl)sulfanylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 67176628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).