tert-butyl (4R,5S)-4-[(1R,2R)-2-fluoro-1,3-dihydroxypropyl]-5-hydroxy-2,2-dimethyl-1,3-thiazolidine-3-carboxylate

C13H24FNO5S — CID 134952407

IUPACtert-butyl (4R,5S)-4-[(1R,2R)-2-fluoro-1,3-dihydroxypropyl]-5-hydroxy-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]([C@@H](O)[C@H](F)CO)[C@@H](O)SC1(C)C
InChIInChI=1S/C13H24FNO5S/c1-12(2,3)20-11(19)15-8(9(17)7(14)6-16)10(18)21-13(15,4)5/h7-10,16-18H,6H2,1-5H3/t7-,8-,9+,10+/m1/s1
InChIKeyGTHKKGKLQHYGSR-IMSYWVGJSA-N
MW325.40 g/mol
LogP1.08
Rot. Bonds3

About tert-butyl (4R,5S)-4-[(1R,2R)-2-fluoro-1,3-dihydroxypropyl]-5-hydroxy-2,2-dimethyl-1,3-thiazolidine-3-carboxylate

tert-butyl (4R,5S)-4-[(1R,2R)-2-fluoro-1,3-dihydroxypropyl]-5-hydroxy-2,2-dimethyl-1,3-thiazolidine-3-carboxylate (PubChem CID 134952407) has the molecular formula C13H24FNO5S and a molecular weight of 325.40 g/mol. Its IUPAC name is tert-butyl (4R,5S)-4-[(1R,2R)-2-fluoro-1,3-dihydroxypropyl]-5-hydroxy-2,2-dimethyl-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5S)-4-[(1R,2R)-2-fluoro-1,3-dihydroxypropyl]-5-hydroxy-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
PubChem CID134952407
Molecular FormulaC13H24FNO5S
Molecular Weight325.40 g/mol
Exact Mass325.14
IUPAC Nametert-butyl (4R,5S)-4-[(1R,2R)-2-fluoro-1,3-dihydroxypropyl]-5-hydroxy-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]([C@@H](O)[C@H](F)CO)[C@@H](O)SC1(C)C
InChIInChI=1S/C13H24FNO5S/c1-12(2,3)20-11(19)15-8(9(17)7(14)6-16)10(18)21-13(15,4)5/h7-10,16-18H,6H2,1-5H3/t7-,8-,9+,10+/m1/s1
InChIKeyGTHKKGKLQHYGSR-IMSYWVGJSA-N
XLogP1.08
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (4R)-4-[(1R,2R)-2-fluoro-1,3-dihydroxypropyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
CID 134952406
Tert-butyl 4-(3-hydroxypropyl)-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
CID 138968301
1-Pyrrolidinecarboxylic acid, 4-(acetylthio)-2-(hydroxymethyl)-, 1,1-dimethylethyl ester, (2S,4S)-
CID 10516543
(2S,4R)-Tert-butyl 4-(acetylthio)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10826265
(2S)-1-(t-Butoxycarbonyl)-2-[1-hydroxy-2-(isopropylthio)-ethyl]pyrrolidine
CID 22860063
(2R,4R)-Tert-butyl 4-(acetylthio)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 53748200
tert-Butyl (2R,4S)-4-(acetylsulfanyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 57080293
Tert-butyl 2-hydroxy-5-(propylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 121333732
Tert-butyl 4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 21461285
tert-butyl (4S)-4-(1-hydroxy-3-methylsulfanyl-3-sulfanylidenepropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 21673579

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5S)-4-[(1R,2R)-2-fluoro-1,3-dihydroxypropyl]-5-hydroxy-2,2-dimethyl-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R,5S)-4-[(1R,2R)-2-fluoro-1,3-dihydroxypropyl]-5-hydroxy-2,2-dimethyl-1,3-thiazolidine-3-carboxylate (CID 134952407) is tert-butyl (4R,5S)-4-[(1R,2R)-2-fluoro-1,3-dihydroxypropyl]-5-hydroxy-2,2-dimethyl-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R,5S)-4-[(1R,2R)-2-fluoro-1,3-dihydroxypropyl]-5-hydroxy-2,2-dimethyl-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R,5S)-4-[(1R,2R)-2-fluoro-1,3-dihydroxypropyl]-5-hydroxy-2,2-dimethyl-1,3-thiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H]([C@@H](O)[C@H](F)CO)[C@@H](O)SC1(C)C.
What is the InChIKey of tert-butyl (4R,5S)-4-[(1R,2R)-2-fluoro-1,3-dihydroxypropyl]-5-hydroxy-2,2-dimethyl-1,3-thiazolidine-3-carboxylate?
The InChIKey is GTHKKGKLQHYGSR-IMSYWVGJSA-N. The full InChI is InChI=1S/C13H24FNO5S/c1-12(2,3)20-11(19)15-8(9(17)7(14)6-16)10(18)21-13(15,4)5/h7-10,16-18H,6H2,1-5H3/t7-,8-,9+,10+/m1/s1.
What are the key properties of tert-butyl (4R,5S)-4-[(1R,2R)-2-fluoro-1,3-dihydroxypropyl]-5-hydroxy-2,2-dimethyl-1,3-thiazolidine-3-carboxylate?
tert-butyl (4R,5S)-4-[(1R,2R)-2-fluoro-1,3-dihydroxypropyl]-5-hydroxy-2,2-dimethyl-1,3-thiazolidine-3-carboxylate has a molecular weight of 325.40 g/mol, XLogP of 1.08, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5S)-4-[(1R,2R)-2-fluoro-1,3-dihydroxypropyl]-5-hydroxy-2,2-dimethyl-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 134952407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).