tert-butyl 4-(3-hydroxypropyl)-2,2-dimethyl-1,3-thiazolidine-3-carboxylate

C13H25NO3S — CID 138968301

IUPACtert-butyl 4-(3-hydroxypropyl)-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CCCO)CSC1(C)C
InChIInChI=1S/C13H25NO3S/c1-12(2,3)17-11(16)14-10(7-6-8-15)9-18-13(14,4)5/h10,15H,6-9H2,1-5H3
InChIKeyNCYIHRQHLHYDPW-UHFFFAOYSA-N
MW275.41 g/mol
LogP2.85
Rot. Bonds3

About tert-butyl 4-(3-hydroxypropyl)-2,2-dimethyl-1,3-thiazolidine-3-carboxylate

tert-butyl 4-(3-hydroxypropyl)-2,2-dimethyl-1,3-thiazolidine-3-carboxylate (PubChem CID 138968301) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is tert-butyl 4-(3-hydroxypropyl)-2,2-dimethyl-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-hydroxypropyl)-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
PubChem CID138968301
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Nametert-butyl 4-(3-hydroxypropyl)-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CCCO)CSC1(C)C
InChIInChI=1S/C13H25NO3S/c1-12(2,3)17-11(16)14-10(7-6-8-15)9-18-13(14,4)5/h10,15H,6-9H2,1-5H3
InChIKeyNCYIHRQHLHYDPW-UHFFFAOYSA-N
XLogP2.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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 (4R,5S)-4-[(1R,2R)-2-fluoro-1,3-dihydroxypropyl]-5-hydroxy-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
CID 134952407
Tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
CID 20624366
(4R)-3-(Tert-butoxycarbonyl)-4-hydroxymethyl-2,2-dimethyl-1,3-thiazolidine
CID 60068811
3-[2,2-Dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]propanoic acid
CID 138967394
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
2-(Hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]pyrrolidine-1-carboxylic acid
CID 18617182
(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 (4S)-4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
CID 60068814

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-hydroxypropyl)-2,2-dimethyl-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-(3-hydroxypropyl)-2,2-dimethyl-1,3-thiazolidine-3-carboxylate (CID 138968301) is tert-butyl 4-(3-hydroxypropyl)-2,2-dimethyl-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-hydroxypropyl)-2,2-dimethyl-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-(3-hydroxypropyl)-2,2-dimethyl-1,3-thiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(CCCO)CSC1(C)C.
What is the InChIKey of tert-butyl 4-(3-hydroxypropyl)-2,2-dimethyl-1,3-thiazolidine-3-carboxylate?
The InChIKey is NCYIHRQHLHYDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-12(2,3)17-11(16)14-10(7-6-8-15)9-18-13(14,4)5/h10,15H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4-(3-hydroxypropyl)-2,2-dimethyl-1,3-thiazolidine-3-carboxylate?
tert-butyl 4-(3-hydroxypropyl)-2,2-dimethyl-1,3-thiazolidine-3-carboxylate has a molecular weight of 275.41 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-hydroxypropyl)-2,2-dimethyl-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 138968301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).