tert-butyl 2-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidine-3-carboxylate

C16H23NO3S — CID 70382178

IUPACtert-butyl 2-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCSC1CCc1ccc(O)cc1
InChIInChI=1S/C16H23NO3S/c1-16(2,3)20-15(19)17-10-11-21-14(17)9-6-12-4-7-13(18)8-5-12/h4-5,7-8,14,18H,6,9-11H2,1-3H3
InChIKeyYICOTFMJGXLBBG-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.63
Rot. Bonds3

About tert-butyl 2-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidine-3-carboxylate

tert-butyl 2-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidine-3-carboxylate (PubChem CID 70382178) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is tert-butyl 2-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidine-3-carboxylate
PubChem CID70382178
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Nametert-butyl 2-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCSC1CCc1ccc(O)cc1
InChIInChI=1S/C16H23NO3S/c1-16(2,3)20-15(19)17-10-11-21-14(17)9-6-12-4-7-13(18)8-5-12/h4-5,7-8,14,18H,6,9-11H2,1-3H3
InChIKeyYICOTFMJGXLBBG-UHFFFAOYSA-N
XLogP3.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
tert-butyl (3R,4R)-3,4-bis[2-(4-hydroxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 154961403
tert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate
CID 58185539
tert-butyl 3-[2-(4-hydroxyphenyl)ethylamino]azetidine-1-carboxylate
CID 63302690
tert-butyl (2S)-2-acetyl-1,3-thiazolidine-3-carboxylate
CID 118137125
tert-butyl 2-formyloxy-1,3-thiazolidine-3-carboxylate
CID 175387039
tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 53356506
tert-butyl 4-[2-(4-cyclopropylphenyl)ethyl]piperidine-1-carboxylate
CID 134385902
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl (2S,4S)-4-hydroxy-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate
CID 101245803
tert-butyl (3S)-3-[2-(4-aminophenyl)ethyl]pyrrolidine-1-carboxylate
CID 67239593
tert-butyl 4-[2-(4-ethynylphenyl)ethyl]piperidine-1-carboxylate
CID 118525540

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl 2-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidine-3-carboxylate (CID 70382178) is tert-butyl 2-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1CCSC1CCc1ccc(O)cc1.
What is the InChIKey of tert-butyl 2-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidine-3-carboxylate?
The InChIKey is YICOTFMJGXLBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-16(2,3)20-15(19)17-10-11-21-14(17)9-6-12-4-7-13(18)8-5-12/h4-5,7-8,14,18H,6,9-11H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidine-3-carboxylate?
tert-butyl 2-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidine-3-carboxylate has a molecular weight of 309.43 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 70382178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).