tert-butyl (4S)-4-[(S)-fluoro-(1-methylimidazol-2-yl)sulfonylmethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C15H24FN3O5S — CID 138979797

IUPACtert-butyl (4S)-4-[(S)-fluoro-(1-methylimidazol-2-yl)sulfonylmethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCn1ccnc1S(=O)(=O)[C@H](F)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H24FN3O5S/c1-14(2,3)24-13(20)19-10(9-23-15(19,4)5)11(16)25(21,22)12-17-7-8-18(12)6/h7-8,10-11H,9H2,1-6H3/t10-,11-/m0/s1
InChIKeyRTEBEMYYOGSEGY-QWRGUYRKSA-N
MW377.44 g/mol
LogP1.86
Rot. Bonds3

About tert-butyl (4S)-4-[(S)-fluoro-(1-methylimidazol-2-yl)sulfonylmethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(S)-fluoro-(1-methylimidazol-2-yl)sulfonylmethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 138979797) has the molecular formula C15H24FN3O5S and a molecular weight of 377.44 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(S)-fluoro-(1-methylimidazol-2-yl)sulfonylmethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(S)-fluoro-(1-methylimidazol-2-yl)sulfonylmethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID138979797
Molecular FormulaC15H24FN3O5S
Molecular Weight377.44 g/mol
Exact Mass377.14
IUPAC Nametert-butyl (4S)-4-[(S)-fluoro-(1-methylimidazol-2-yl)sulfonylmethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCn1ccnc1S(=O)(=O)[C@H](F)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H24FN3O5S/c1-14(2,3)24-13(20)19-10(9-23-15(19,4)5)11(16)25(21,22)12-17-7-8-18(12)6/h7-8,10-11H,9H2,1-6H3/t10-,11-/m0/s1
InChIKeyRTEBEMYYOGSEGY-QWRGUYRKSA-N
XLogP1.86
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(S)-fluoro-(1-methylimidazol-2-yl)sulfonylmethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(S)-fluoro-(1-methylimidazol-2-yl)sulfonylmethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 138979797) is tert-butyl (4S)-4-[(S)-fluoro-(1-methylimidazol-2-yl)sulfonylmethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(S)-fluoro-(1-methylimidazol-2-yl)sulfonylmethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(S)-fluoro-(1-methylimidazol-2-yl)sulfonylmethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is Cn1ccnc1S(=O)(=O)[C@H](F)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(S)-fluoro-(1-methylimidazol-2-yl)sulfonylmethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is RTEBEMYYOGSEGY-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H24FN3O5S/c1-14(2,3)24-13(20)19-10(9-23-15(19,4)5)11(16)25(21,22)12-17-7-8-18(12)6/h7-8,10-11H,9H2,1-6H3/t10-,11-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(S)-fluoro-(1-methylimidazol-2-yl)sulfonylmethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(S)-fluoro-(1-methylimidazol-2-yl)sulfonylmethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(S)-fluoro-(1-methylimidazol-2-yl)sulfonylmethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 138979797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).