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

C17H24FNO5S — CID 138979798

IUPACtert-butyl (4S)-4-[(R)-benzenesulfonyl(fluoro)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]([C@H](F)S(=O)(=O)c2ccccc2)COC1(C)C
InChIInChI=1S/C17H24FNO5S/c1-16(2,3)24-15(20)19-13(11-23-17(19,4)5)14(18)25(21,22)12-9-7-6-8-10-12/h6-10,13-14H,11H2,1-5H3/t13-,14+/m0/s1
InChIKeyMXQMHKGHACNIAH-UONOGXRCSA-N
MW373.45 g/mol
LogP3.13
Rot. Bonds3

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

tert-butyl (4S)-4-[(R)-benzenesulfonyl(fluoro)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 138979798) has the molecular formula C17H24FNO5S and a molecular weight of 373.45 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(R)-benzenesulfonyl(fluoro)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(R)-benzenesulfonyl(fluoro)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID138979798
Molecular FormulaC17H24FNO5S
Molecular Weight373.45 g/mol
Exact Mass373.14
IUPAC Nametert-butyl (4S)-4-[(R)-benzenesulfonyl(fluoro)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]([C@H](F)S(=O)(=O)c2ccccc2)COC1(C)C
InChIInChI=1S/C17H24FNO5S/c1-16(2,3)24-15(20)19-13(11-23-17(19,4)5)14(18)25(21,22)12-9-7-6-8-10-12/h6-10,13-14H,11H2,1-5H3/t13-,14+/m0/s1
InChIKeyMXQMHKGHACNIAH-UONOGXRCSA-N
XLogP3.13
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(Phenylsulfonyl)ethyl]-1,3-oxazolan-2-one
CID 3648605
(4S)-3-[2-(benzenesulfonyl)-1-fluorocyclopropanecarbonyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 135062501
tert-butyl (4S)-4-[(S)-benzenesulfonyl(fluoro)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 138979799
Ethyl 2-((phenylsulfonyl)methyl)pyrrolidine-1-carboxylate
CID 71805871
(S)-tert-Butyl 3-((4-fluorophenyl)sulfonyl)pyrrolidine-1-carboxylate
CID 60137903
(R)-tert-Butyl 3-((4-fluorophenyl)sulfonyl)pyrrolidine-1-carboxylate
CID 66569647
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-fluorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate
CID 66772611
Tert-butyl 3-[2-(benzenesulfonyl)-2-fluoroethenyl]pyrrolidine-1-carboxylate
CID 66815419
tert-butyl 3-[(E)-2-(benzenesulfonyl)-2-fluoroethenyl]pyrrolidine-1-carboxylate
CID 66815643
(S)-4-[2-(4-fluoro-phenylsulfanyl)-ethyl]-2,2-dimethyl-oxazolidine-3-carboxylic acid tert-butyl ester
CID 67176628
Tert-butyl 4-[2-(4-fluorophenyl)sulfanylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67176629
(S)-4-[2-(4-fluoro-phenylsulfonyl)-ethyl]-2,2-dimethyl-oxazolidine-3-carboxylic acid tert-butyl ester
CID 67177216

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(R)-benzenesulfonyl(fluoro)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(R)-benzenesulfonyl(fluoro)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 138979798) is tert-butyl (4S)-4-[(R)-benzenesulfonyl(fluoro)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(R)-benzenesulfonyl(fluoro)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(R)-benzenesulfonyl(fluoro)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H]([C@H](F)S(=O)(=O)c2ccccc2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(R)-benzenesulfonyl(fluoro)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is MXQMHKGHACNIAH-UONOGXRCSA-N. The full InChI is InChI=1S/C17H24FNO5S/c1-16(2,3)24-15(20)19-13(11-23-17(19,4)5)14(18)25(21,22)12-9-7-6-8-10-12/h6-10,13-14H,11H2,1-5H3/t13-,14+/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(R)-benzenesulfonyl(fluoro)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(R)-benzenesulfonyl(fluoro)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(R)-benzenesulfonyl(fluoro)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 138979798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).