tert-butyl 4-(hydroxymethyl)-2-phenyl-1,3-thiazolidine-3-carboxylate

C15H21NO3S — CID 3064945

IUPACtert-butyl 4-(hydroxymethyl)-2-phenyl-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CO)CSC1c1ccccc1
InChIInChI=1S/C15H21NO3S/c1-15(2,3)19-14(18)16-12(9-17)10-20-13(16)11-7-5-4-6-8-11/h4-8,12-13,17H,9-10H2,1-3H3
InChIKeyIBGNUKUQXVCZDX-UHFFFAOYSA-N
MW295.40 g/mol
LogP3.03
Rot. Bonds2

About tert-butyl 4-(hydroxymethyl)-2-phenyl-1,3-thiazolidine-3-carboxylate

tert-butyl 4-(hydroxymethyl)-2-phenyl-1,3-thiazolidine-3-carboxylate (PubChem CID 3064945) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is tert-butyl 4-(hydroxymethyl)-2-phenyl-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(hydroxymethyl)-2-phenyl-1,3-thiazolidine-3-carboxylate
PubChem CID3064945
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Nametert-butyl 4-(hydroxymethyl)-2-phenyl-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CO)CSC1c1ccccc1
InChIInChI=1S/C15H21NO3S/c1-15(2,3)19-14(18)16-12(9-17)10-20-13(16)11-7-5-4-6-8-11/h4-8,12-13,17H,9-10H2,1-3H3
InChIKeyIBGNUKUQXVCZDX-UHFFFAOYSA-N
XLogP3.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(hydroxymethyl)-2-phenyl-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-(hydroxymethyl)-2-phenyl-1,3-thiazolidine-3-carboxylate (CID 3064945) is tert-butyl 4-(hydroxymethyl)-2-phenyl-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(hydroxymethyl)-2-phenyl-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-(hydroxymethyl)-2-phenyl-1,3-thiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(CO)CSC1c1ccccc1.
What is the InChIKey of tert-butyl 4-(hydroxymethyl)-2-phenyl-1,3-thiazolidine-3-carboxylate?
The InChIKey is IBGNUKUQXVCZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-15(2,3)19-14(18)16-12(9-17)10-20-13(16)11-7-5-4-6-8-11/h4-8,12-13,17H,9-10H2,1-3H3.
What are the key properties of tert-butyl 4-(hydroxymethyl)-2-phenyl-1,3-thiazolidine-3-carboxylate?
tert-butyl 4-(hydroxymethyl)-2-phenyl-1,3-thiazolidine-3-carboxylate has a molecular weight of 295.40 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(hydroxymethyl)-2-phenyl-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 3064945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).