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

C11H19NO3S — CID 166441971

IUPACmethyl (2R,4R,5R)-2-tert-butyl-3-formyl-5-methyl-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C)S[C@H](C(C)(C)C)N1C=O
InChIInChI=1S/C11H19NO3S/c1-7-8(9(14)15-5)12(6-13)10(16-7)11(2,3)4/h6-8,10H,1-5H3/t7-,8+,10-/m1/s1
InChIKeyWHBSCHFKTGRCDF-KHQFGBGNSA-N
MW245.34 g/mol
LogP1.49
Rot. Bonds2

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

methyl (2R,4R,5R)-2-tert-butyl-3-formyl-5-methyl-1,3-thiazolidine-4-carboxylate (PubChem CID 166441971) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is methyl (2R,4R,5R)-2-tert-butyl-3-formyl-5-methyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5R)-2-tert-butyl-3-formyl-5-methyl-1,3-thiazolidine-4-carboxylate
PubChem CID166441971
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Namemethyl (2R,4R,5R)-2-tert-butyl-3-formyl-5-methyl-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](C)S[C@H](C(C)(C)C)N1C=O
InChIInChI=1S/C11H19NO3S/c1-7-8(9(14)15-5)12(6-13)10(16-7)11(2,3)4/h6-8,10H,1-5H3/t7-,8+,10-/m1/s1
InChIKeyWHBSCHFKTGRCDF-KHQFGBGNSA-N
XLogP1.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.49
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,4R,5R)-2-tert-butyl-3-formyl-5-methyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl (2R,4R,5R)-2-tert-butyl-3-formyl-5-methyl-1,3-thiazolidine-4-carboxylate (CID 166441971) is methyl (2R,4R,5R)-2-tert-butyl-3-formyl-5-methyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl (2R,4R,5R)-2-tert-butyl-3-formyl-5-methyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl (2R,4R,5R)-2-tert-butyl-3-formyl-5-methyl-1,3-thiazolidine-4-carboxylate is COC(=O)[C@@H]1[C@@H](C)S[C@H](C(C)(C)C)N1C=O.
What is the InChIKey of methyl (2R,4R,5R)-2-tert-butyl-3-formyl-5-methyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is WHBSCHFKTGRCDF-KHQFGBGNSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-7-8(9(14)15-5)12(6-13)10(16-7)11(2,3)4/h6-8,10H,1-5H3/t7-,8+,10-/m1/s1.
What are the key properties of methyl (2R,4R,5R)-2-tert-butyl-3-formyl-5-methyl-1,3-thiazolidine-4-carboxylate?
methyl (2R,4R,5R)-2-tert-butyl-3-formyl-5-methyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 245.34 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5R)-2-tert-butyl-3-formyl-5-methyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 166441971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).