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

C23H29NO3S — CID 54308626

IUPACtert-butyl (4S)-2,2-dimethyl-4-[(4-phenylsulfanylphenyl)methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](Cc2ccc(Sc3ccccc3)cc2)COC1(C)C
InChIInChI=1S/C23H29NO3S/c1-22(2,3)27-21(25)24-18(16-26-23(24,4)5)15-17-11-13-20(14-12-17)28-19-9-7-6-8-10-19/h6-14,18H,15-16H2,1-5H3/t18-/m0/s1
InChIKeySJHJVJLOTHFXCZ-SFHVURJKSA-N
MW399.56 g/mol
LogP5.75
Rot. Bonds4

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

tert-butyl (4S)-2,2-dimethyl-4-[(4-phenylsulfanylphenyl)methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 54308626) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-[(4-phenylsulfanylphenyl)methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2-dimethyl-4-[(4-phenylsulfanylphenyl)methyl]-1,3-oxazolidine-3-carboxylate
PubChem CID54308626
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Nametert-butyl (4S)-2,2-dimethyl-4-[(4-phenylsulfanylphenyl)methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](Cc2ccc(Sc3ccccc3)cc2)COC1(C)C
InChIInChI=1S/C23H29NO3S/c1-22(2,3)27-21(25)24-18(16-26-23(24,4)5)15-17-11-13-20(14-12-17)28-19-9-7-6-8-10-19/h6-14,18H,15-16H2,1-5H3/t18-/m0/s1
InChIKeySJHJVJLOTHFXCZ-SFHVURJKSA-N
XLogP5.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[(4-phenylsulfanylphenyl)methyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[(4-phenylsulfanylphenyl)methyl]-1,3-oxazolidine-3-carboxylate (CID 54308626) is tert-butyl (4S)-2,2-dimethyl-4-[(4-phenylsulfanylphenyl)methyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-[(4-phenylsulfanylphenyl)methyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-[(4-phenylsulfanylphenyl)methyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](Cc2ccc(Sc3ccccc3)cc2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-[(4-phenylsulfanylphenyl)methyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is SJHJVJLOTHFXCZ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-22(2,3)27-21(25)24-18(16-26-23(24,4)5)15-17-11-13-20(14-12-17)28-19-9-7-6-8-10-19/h6-14,18H,15-16H2,1-5H3/t18-/m0/s1.
What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-[(4-phenylsulfanylphenyl)methyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-2,2-dimethyl-4-[(4-phenylsulfanylphenyl)methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 399.56 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2,2-dimethyl-4-[(4-phenylsulfanylphenyl)methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 54308626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).