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

C11H19NO3S — CID 11139397

IUPACmethyl (2R,4R)-2-tert-butyl-3-formyl-4-methyl-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)[C@]1(C)CS[C@H](C(C)(C)C)N1C=O
InChIInChI=1S/C11H19NO3S/c1-10(2,3)8-12(7-13)11(4,6-16-8)9(14)15-5/h7-8H,6H2,1-5H3/t8-,11+/m1/s1
InChIKeyPMGZJXSUJXMEKU-KCJUWKMLSA-N
MW245.34 g/mol
LogP1.50
Rot. Bonds2

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

methyl (2R,4R)-2-tert-butyl-3-formyl-4-methyl-1,3-thiazolidine-4-carboxylate (PubChem CID 11139397) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is methyl (2R,4R)-2-tert-butyl-3-formyl-4-methyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-2-tert-butyl-3-formyl-4-methyl-1,3-thiazolidine-4-carboxylate
PubChem CID11139397
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Namemethyl (2R,4R)-2-tert-butyl-3-formyl-4-methyl-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)[C@]1(C)CS[C@H](C(C)(C)C)N1C=O
InChIInChI=1S/C11H19NO3S/c1-10(2,3)8-12(7-13)11(4,6-16-8)9(14)15-5/h7-8H,6H2,1-5H3/t8-,11+/m1/s1
InChIKeyPMGZJXSUJXMEKU-KCJUWKMLSA-N
XLogP1.50
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 ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 11065660
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CID 13501311
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CID 21782072
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CID 134918617
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CID 134918618
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CID 166441971
CID 166441971

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-2-tert-butyl-3-formyl-4-methyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl (2R,4R)-2-tert-butyl-3-formyl-4-methyl-1,3-thiazolidine-4-carboxylate (CID 11139397) is methyl (2R,4R)-2-tert-butyl-3-formyl-4-methyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl (2R,4R)-2-tert-butyl-3-formyl-4-methyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl (2R,4R)-2-tert-butyl-3-formyl-4-methyl-1,3-thiazolidine-4-carboxylate is COC(=O)[C@]1(C)CS[C@H](C(C)(C)C)N1C=O.
What is the InChIKey of methyl (2R,4R)-2-tert-butyl-3-formyl-4-methyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is PMGZJXSUJXMEKU-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-10(2,3)8-12(7-13)11(4,6-16-8)9(14)15-5/h7-8H,6H2,1-5H3/t8-,11+/m1/s1.
What are the key properties of methyl (2R,4R)-2-tert-butyl-3-formyl-4-methyl-1,3-thiazolidine-4-carboxylate?
methyl (2R,4R)-2-tert-butyl-3-formyl-4-methyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 245.34 g/mol, XLogP of 1.50, 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-3-formyl-4-methyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 11139397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).