methyl (2R,4R)-2-tert-butyl-5,5-dideuterio-3-formyl-1,3-thiazolidine-4-carboxylate

C10H17NO3S — CID 101232737

IUPACmethyl (2R,4R)-2-tert-butyl-5,5-dideuterio-3-formyl-1,3-thiazolidine-4-carboxylate
SMILES[2H]C1([2H])S[C@H](C(C)(C)C)N(C=O)[C@@H]1C(=O)OC
InChIInChI=1S/C10H17NO3S/c1-10(2,3)9-11(6-12)7(5-15-9)8(13)14-4/h6-7,9H,5H2,1-4H3/t7-,9+/m0/s1/i5D2
InChIKeyYHMVCGMRDPFPRT-VBUSCFJISA-N
MW233.33 g/mol
LogP1.11
Rot. Bonds2

About methyl (2R,4R)-2-tert-butyl-5,5-dideuterio-3-formyl-1,3-thiazolidine-4-carboxylate

methyl (2R,4R)-2-tert-butyl-5,5-dideuterio-3-formyl-1,3-thiazolidine-4-carboxylate (PubChem CID 101232737) has the molecular formula C10H17NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is methyl (2R,4R)-2-tert-butyl-5,5-dideuterio-3-formyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-2-tert-butyl-5,5-dideuterio-3-formyl-1,3-thiazolidine-4-carboxylate
PubChem CID101232737
Molecular FormulaC10H17NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Namemethyl (2R,4R)-2-tert-butyl-5,5-dideuterio-3-formyl-1,3-thiazolidine-4-carboxylate
SMILES[2H]C1([2H])S[C@H](C(C)(C)C)N(C=O)[C@@H]1C(=O)OC
InChIInChI=1S/C10H17NO3S/c1-10(2,3)9-11(6-12)7(5-15-9)8(13)14-4/h6-7,9H,5H2,1-4H3/t7-,9+/m0/s1/i5D2
InChIKeyYHMVCGMRDPFPRT-VBUSCFJISA-N
XLogP1.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2R,4R)-2-tert-butyl-5,5-dideuterio-3-formyl-1,3-thiazolidine-4-carboxylate with MolForge

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Related Compounds

methyl (4S)-2-tert-butyl-3-formyl-1,3-oxazolidine-4-carboxylate
CID 45038525
methyl (2R,4R)-3-formyl-2-propyl-1,3-thiazolidine-4-carboxylate
CID 131844650
methyl (2R)-2-tert-butyl-3-formyl-4-methyl-1,3-thiazolidine-4-carboxylate
CID 59896210
1-O-tert-butyl 2-O-methyl (2S,3S)-3-deuterio-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 176786602
1-O-tert-butyl 2-O-methyl (2S,5S)-5-formylpyrrolidine-1,2-dicarboxylate
CID 10445185
methyl (2R,4S)-4-benzyl-2-tert-butyl-3-formyl-1,3-thiazolidine-4-carboxylate
CID 134918905
methyl (4R)-3-[[(4R)-4-methoxycarbonyl-1,3-thiazolidin-3-yl]methyl]-1,3-thiazolidine-4-carboxylate
CID 11833733
dimethyl 4-tert-butylcyclopentane-1,2-dicarboxylate
CID 545084
methyl (4R)-3-methyl-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 15052278
1-O-tert-butyl 2-O-methyl (2S,3S)-3-deuterio-5-oxopyrrolidine-1,2-dicarboxylate
CID 176786676
1-O-tert-butyl 2-O-methyl (2S,4Z)-4-ethylidenepyrrolidine-1,2-dicarboxylate
CID 90247590
methyl 3-(hydroxymethyl)-1,3-thiazolidine-4-carboxylate
CID 86153682

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-2-tert-butyl-5,5-dideuterio-3-formyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl (2R,4R)-2-tert-butyl-5,5-dideuterio-3-formyl-1,3-thiazolidine-4-carboxylate (CID 101232737) is methyl (2R,4R)-2-tert-butyl-5,5-dideuterio-3-formyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl (2R,4R)-2-tert-butyl-5,5-dideuterio-3-formyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl (2R,4R)-2-tert-butyl-5,5-dideuterio-3-formyl-1,3-thiazolidine-4-carboxylate is [2H]C1([2H])S[C@H](C(C)(C)C)N(C=O)[C@@H]1C(=O)OC.
What is the InChIKey of methyl (2R,4R)-2-tert-butyl-5,5-dideuterio-3-formyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is YHMVCGMRDPFPRT-VBUSCFJISA-N. The full InChI is InChI=1S/C10H17NO3S/c1-10(2,3)9-11(6-12)7(5-15-9)8(13)14-4/h6-7,9H,5H2,1-4H3/t7-,9+/m0/s1/i5D2.
What are the key properties of methyl (2R,4R)-2-tert-butyl-5,5-dideuterio-3-formyl-1,3-thiazolidine-4-carboxylate?
methyl (2R,4R)-2-tert-butyl-5,5-dideuterio-3-formyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 233.33 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-2-tert-butyl-5,5-dideuterio-3-formyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 101232737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).