3-O-tert-butyl 4-O-(chloromethyl) 1,3-thiazolidine-3,4-dicarboxylate

C10H16ClNO4S — CID 85120063

IUPAC3-O-tert-butyl 4-O-(chloromethyl) 1,3-thiazolidine-3,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CSCC1C(=O)OCCl
InChIInChI=1S/C10H16ClNO4S/c1-10(2,3)16-9(14)12-6-17-4-7(12)8(13)15-5-11/h7H,4-6H2,1-3H3
InChIKeyQXPHXDKAFODANP-UHFFFAOYSA-N
MW281.76 g/mol
LogP2.04
Rot. Bonds2

About 3-O-tert-butyl 4-O-(chloromethyl) 1,3-thiazolidine-3,4-dicarboxylate

3-O-tert-butyl 4-O-(chloromethyl) 1,3-thiazolidine-3,4-dicarboxylate (PubChem CID 85120063) has the molecular formula C10H16ClNO4S and a molecular weight of 281.76 g/mol. Its IUPAC name is 3-O-tert-butyl 4-O-(chloromethyl) 1,3-thiazolidine-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 4-O-(chloromethyl) 1,3-thiazolidine-3,4-dicarboxylate
PubChem CID85120063
Molecular FormulaC10H16ClNO4S
Molecular Weight281.76 g/mol
Exact Mass281.05
IUPAC Name3-O-tert-butyl 4-O-(chloromethyl) 1,3-thiazolidine-3,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CSCC1C(=O)OCCl
InChIInChI=1S/C10H16ClNO4S/c1-10(2,3)16-9(14)12-6-17-4-7(12)8(13)15-5-11/h7H,4-6H2,1-3H3
InChIKeyQXPHXDKAFODANP-UHFFFAOYSA-N
XLogP2.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-O-tert-butyl 4-O-(chloromethyl) 1,3-thiazolidine-3,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(2-ethoxyethyl) (4R)-1,3-thiazolidine-3,4-dicarboxylate
CID 95631628
(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 688405
1-O-tert-butyl 2-O-(chloromethyl) (2S)-azetidine-1,2-dicarboxylate
CID 171393356
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-[(1-amino-1-oxobutan-2-yl)carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 141018690
tert-butyl (4R)-4-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 95291713
[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]methylazanium
CID 11885467
(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazinane-4-carboxylic acid
CID 91664287
tert-butyl (4R)-4-(2-acetylsulfanylethylcarbamoyl)-1,3-thiazolidine-3-carboxylate
CID 10382253

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 4-O-(chloromethyl) 1,3-thiazolidine-3,4-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 4-O-(chloromethyl) 1,3-thiazolidine-3,4-dicarboxylate (CID 85120063) is 3-O-tert-butyl 4-O-(chloromethyl) 1,3-thiazolidine-3,4-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 4-O-(chloromethyl) 1,3-thiazolidine-3,4-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 4-O-(chloromethyl) 1,3-thiazolidine-3,4-dicarboxylate is CC(C)(C)OC(=O)N1CSCC1C(=O)OCCl.
What is the InChIKey of 3-O-tert-butyl 4-O-(chloromethyl) 1,3-thiazolidine-3,4-dicarboxylate?
The InChIKey is QXPHXDKAFODANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClNO4S/c1-10(2,3)16-9(14)12-6-17-4-7(12)8(13)15-5-11/h7H,4-6H2,1-3H3.
What are the key properties of 3-O-tert-butyl 4-O-(chloromethyl) 1,3-thiazolidine-3,4-dicarboxylate?
3-O-tert-butyl 4-O-(chloromethyl) 1,3-thiazolidine-3,4-dicarboxylate has a molecular weight of 281.76 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 4-O-(chloromethyl) 1,3-thiazolidine-3,4-dicarboxylate is sourced from PubChem (CID 85120063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).