3-O-tert-butyl 4-O-(2-ethoxyethyl) (4R)-1,3-thiazolidine-3,4-dicarboxylate

C13H23NO5S — CID 95631628

IUPAC3-O-tert-butyl 4-O-(2-ethoxyethyl) (4R)-1,3-thiazolidine-3,4-dicarboxylate
SMILESCCOCCOC(=O)[C@@H]1CSCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO5S/c1-5-17-6-7-18-11(15)10-8-20-9-14(10)12(16)19-13(2,3)4/h10H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyWFAVFYKZJUIAEX-JTQLQIEISA-N
MW305.40 g/mol
LogP1.88
Rot. Bonds5

About 3-O-tert-butyl 4-O-(2-ethoxyethyl) (4R)-1,3-thiazolidine-3,4-dicarboxylate

3-O-tert-butyl 4-O-(2-ethoxyethyl) (4R)-1,3-thiazolidine-3,4-dicarboxylate (PubChem CID 95631628) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-O-tert-butyl 4-O-(2-ethoxyethyl) (4R)-1,3-thiazolidine-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 4-O-(2-ethoxyethyl) (4R)-1,3-thiazolidine-3,4-dicarboxylate
PubChem CID95631628
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Name3-O-tert-butyl 4-O-(2-ethoxyethyl) (4R)-1,3-thiazolidine-3,4-dicarboxylate
SMILESCCOCCOC(=O)[C@@H]1CSCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO5S/c1-5-17-6-7-18-11(15)10-8-20-9-14(10)12(16)19-13(2,3)4/h10H,5-9H2,1-4H3/t10-/m0/s1
InChIKeyWFAVFYKZJUIAEX-JTQLQIEISA-N
XLogP1.88
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-O-tert-butyl 4-O-(2-ethoxyethyl) 1,3-thiazolidine-3,4-dicarboxylate
CID 56806168
3-O-tert-butyl 4-O-[2-(2-methoxyethoxy)ethyl] (4R)-1,3-thiazolidine-3,4-dicarboxylate
CID 95631649
3-O-tert-butyl 4-O-(chloromethyl) 1,3-thiazolidine-3,4-dicarboxylate
CID 85120063
(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 688405
tert-butyl (4R)-4-[(1-amino-1-oxobutan-2-yl)carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 141018690
tert-butyl (4S)-4-(aminomethyl)-1,3-thiazolidine-3-carboxylate
CID 7145120
tert-butyl (4R)-4-(prop-2-ynylcarbamoyl)-1,3-thiazolidine-3-carboxylate
CID 95295365
tert-butyl (4R)-4-(2-acetylsulfanylethylcarbamoyl)-1,3-thiazolidine-3-carboxylate
CID 10382253
tert-butyl (4R)-4-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 95291713
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614
[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]methylazanium
CID 11885467
tert-butyl (4R)-4-[(4-ethoxyphenyl)carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 96564467

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 4-O-(2-ethoxyethyl) (4R)-1,3-thiazolidine-3,4-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 4-O-(2-ethoxyethyl) (4R)-1,3-thiazolidine-3,4-dicarboxylate (CID 95631628) is 3-O-tert-butyl 4-O-(2-ethoxyethyl) (4R)-1,3-thiazolidine-3,4-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 4-O-(2-ethoxyethyl) (4R)-1,3-thiazolidine-3,4-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 4-O-(2-ethoxyethyl) (4R)-1,3-thiazolidine-3,4-dicarboxylate is CCOCCOC(=O)[C@@H]1CSCN1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 4-O-(2-ethoxyethyl) (4R)-1,3-thiazolidine-3,4-dicarboxylate?
The InChIKey is WFAVFYKZJUIAEX-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23NO5S/c1-5-17-6-7-18-11(15)10-8-20-9-14(10)12(16)19-13(2,3)4/h10H,5-9H2,1-4H3/t10-/m0/s1.
What are the key properties of 3-O-tert-butyl 4-O-(2-ethoxyethyl) (4R)-1,3-thiazolidine-3,4-dicarboxylate?
3-O-tert-butyl 4-O-(2-ethoxyethyl) (4R)-1,3-thiazolidine-3,4-dicarboxylate has a molecular weight of 305.40 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 4-O-(2-ethoxyethyl) (4R)-1,3-thiazolidine-3,4-dicarboxylate is sourced from PubChem (CID 95631628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).