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

C18H28N2O6S — CID 74223463

IUPACtert-butyl (4S)-4-[[4-(methanesulfonamido)phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](COc2ccc(NS(C)(=O)=O)cc2)COC1(C)C
InChIInChI=1S/C18H28N2O6S/c1-17(2,3)26-16(21)20-14(12-25-18(20,4)5)11-24-15-9-7-13(8-10-15)19-27(6,22)23/h7-10,14,19H,11-12H2,1-6H3/t14-/m0/s1
InChIKeyYLDLQVKESBPYNN-AWEZNQCLSA-N
MW400.50 g/mol
LogP2.81
Rot. Bonds5

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

tert-butyl (4S)-4-[[4-(methanesulfonamido)phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 74223463) has the molecular formula C18H28N2O6S and a molecular weight of 400.50 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[4-(methanesulfonamido)phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[[4-(methanesulfonamido)phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID74223463
Molecular FormulaC18H28N2O6S
Molecular Weight400.50 g/mol
Exact Mass400.17
IUPAC Nametert-butyl (4S)-4-[[4-(methanesulfonamido)phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](COc2ccc(NS(C)(=O)=O)cc2)COC1(C)C
InChIInChI=1S/C18H28N2O6S/c1-17(2,3)26-16(21)20-14(12-25-18(20,4)5)11-24-15-9-7-13(8-10-15)19-27(6,22)23/h7-10,14,19H,11-12H2,1-6H3/t14-/m0/s1
InChIKeyYLDLQVKESBPYNN-AWEZNQCLSA-N
XLogP2.81
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[4-(methanesulfonamido)phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[[4-(methanesulfonamido)phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 74223463) is tert-butyl (4S)-4-[[4-(methanesulfonamido)phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[[4-(methanesulfonamido)phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[[4-(methanesulfonamido)phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](COc2ccc(NS(C)(=O)=O)cc2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-[[4-(methanesulfonamido)phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is YLDLQVKESBPYNN-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H28N2O6S/c1-17(2,3)26-16(21)20-14(12-25-18(20,4)5)11-24-15-9-7-13(8-10-15)19-27(6,22)23/h7-10,14,19H,11-12H2,1-6H3/t14-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[[4-(methanesulfonamido)phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[[4-(methanesulfonamido)phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[[4-(methanesulfonamido)phenoxy]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 74223463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).