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

C17H23NO3S — CID 134870523

IUPACmethyl (2R,4R)-4-benzyl-2-tert-butyl-3-formyl-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)CS[C@H](C(C)(C)C)N1C=O
InChIInChI=1S/C17H23NO3S/c1-16(2,3)14-18(12-19)17(11-22-14,15(20)21-4)10-13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3/t14-,17+/m1/s1
InChIKeyBZGCXQPFKCMCAK-PBHICJAKSA-N
MW321.44 g/mol
LogP2.72
Rot. Bonds4

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

methyl (2R,4R)-4-benzyl-2-tert-butyl-3-formyl-1,3-thiazolidine-4-carboxylate (PubChem CID 134870523) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is methyl (2R,4R)-4-benzyl-2-tert-butyl-3-formyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-4-benzyl-2-tert-butyl-3-formyl-1,3-thiazolidine-4-carboxylate
PubChem CID134870523
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Namemethyl (2R,4R)-4-benzyl-2-tert-butyl-3-formyl-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)CS[C@H](C(C)(C)C)N1C=O
InChIInChI=1S/C17H23NO3S/c1-16(2,3)14-18(12-19)17(11-22-14,15(20)21-4)10-13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3/t14-,17+/m1/s1
InChIKeyBZGCXQPFKCMCAK-PBHICJAKSA-N
XLogP2.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.72
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

methyl (2R,4S)-4-benzyl-2-tert-butyl-3-formyl-1,3-thiazolidine-4-carboxylate
CID 134918905
methyl (2R,4R)-2-tert-butyl-4-[(3,5-difluorophenyl)methyl]-3-formyl-1,3-thiazolidine-4-carboxylate
CID 46838894
(2S,4R)-2-benzyl-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid
CID 67034148
3-O-tert-butyl 4-O-methyl (2R,4S)-4-benzyl-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate
CID 11394792
1-O-tert-butyl 2-O-methyl (2R,4R)-2-benzyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 101423756
methyl (2R,4S)-2-benzyl-4-iodo-5,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 101398730
methyl (4E)-1-benzoyl-2-benzyl-4-ethylidene-5-methyl-3,5-dihydroazepine-2-carboxylate
CID 11326724
methyl 3-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 69106450
methyl 2-benzyl-2-formylcyclopropane-1-carboxylate
CID 134986288
methyl (2R)-2-benzyl-1-(2-nitrophenyl)sulfonylaziridine-2-carboxylate
CID 15981845
methyl 2-benzyl-1-(4-tert-butyl-3-methoxybenzoyl)-4-methylpiperazine-2-carboxylate
CID 143091664
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-4-benzyl-2-tert-butyl-3-formyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl (2R,4R)-4-benzyl-2-tert-butyl-3-formyl-1,3-thiazolidine-4-carboxylate (CID 134870523) is methyl (2R,4R)-4-benzyl-2-tert-butyl-3-formyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl (2R,4R)-4-benzyl-2-tert-butyl-3-formyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl (2R,4R)-4-benzyl-2-tert-butyl-3-formyl-1,3-thiazolidine-4-carboxylate is COC(=O)[C@]1(Cc2ccccc2)CS[C@H](C(C)(C)C)N1C=O.
What is the InChIKey of methyl (2R,4R)-4-benzyl-2-tert-butyl-3-formyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is BZGCXQPFKCMCAK-PBHICJAKSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-16(2,3)14-18(12-19)17(11-22-14,15(20)21-4)10-13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3/t14-,17+/m1/s1.
What are the key properties of methyl (2R,4R)-4-benzyl-2-tert-butyl-3-formyl-1,3-thiazolidine-4-carboxylate?
methyl (2R,4R)-4-benzyl-2-tert-butyl-3-formyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 321.44 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-4-benzyl-2-tert-butyl-3-formyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 134870523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).