methyl (2R,4S)-2-tert-butyl-4-ethyl-3-formyl-1,3-thiazolidine-4-carboxylate

C12H21NO3S — CID 134918618

IUPACmethyl (2R,4S)-2-tert-butyl-4-ethyl-3-formyl-1,3-thiazolidine-4-carboxylate
SMILESCC[C@]1(C(=O)OC)CS[C@H](C(C)(C)C)N1C=O
InChIInChI=1S/C12H21NO3S/c1-6-12(10(15)16-5)7-17-9(11(2,3)4)13(12)8-14/h8-9H,6-7H2,1-5H3/t9-,12-/m1/s1
InChIKeyKKZLNJHHYDRAMI-BXKDBHETSA-N
MW259.37 g/mol
LogP1.89
Rot. Bonds3

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

methyl (2R,4S)-2-tert-butyl-4-ethyl-3-formyl-1,3-thiazolidine-4-carboxylate (PubChem CID 134918618) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is methyl (2R,4S)-2-tert-butyl-4-ethyl-3-formyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-2-tert-butyl-4-ethyl-3-formyl-1,3-thiazolidine-4-carboxylate
PubChem CID134918618
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Namemethyl (2R,4S)-2-tert-butyl-4-ethyl-3-formyl-1,3-thiazolidine-4-carboxylate
SMILESCC[C@]1(C(=O)OC)CS[C@H](C(C)(C)C)N1C=O
InChIInChI=1S/C12H21NO3S/c1-6-12(10(15)16-5)7-17-9(11(2,3)4)13(12)8-14/h8-9H,6-7H2,1-5H3/t9-,12-/m1/s1
InChIKeyKKZLNJHHYDRAMI-BXKDBHETSA-N
XLogP1.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-2-tert-butyl-4-ethyl-3-formyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl (2R,4S)-2-tert-butyl-4-ethyl-3-formyl-1,3-thiazolidine-4-carboxylate (CID 134918618) is methyl (2R,4S)-2-tert-butyl-4-ethyl-3-formyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl (2R,4S)-2-tert-butyl-4-ethyl-3-formyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl (2R,4S)-2-tert-butyl-4-ethyl-3-formyl-1,3-thiazolidine-4-carboxylate is CC[C@]1(C(=O)OC)CS[C@H](C(C)(C)C)N1C=O.
What is the InChIKey of methyl (2R,4S)-2-tert-butyl-4-ethyl-3-formyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is KKZLNJHHYDRAMI-BXKDBHETSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-6-12(10(15)16-5)7-17-9(11(2,3)4)13(12)8-14/h8-9H,6-7H2,1-5H3/t9-,12-/m1/s1.
What are the key properties of methyl (2R,4S)-2-tert-butyl-4-ethyl-3-formyl-1,3-thiazolidine-4-carboxylate?
methyl (2R,4S)-2-tert-butyl-4-ethyl-3-formyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 259.37 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-2-tert-butyl-4-ethyl-3-formyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 134918618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).