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

C17H21F2NO3S — CID 46838894

IUPACmethyl (2R,4R)-2-tert-butyl-4-[(3,5-difluorophenyl)methyl]-3-formyl-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)[C@]1(Cc2cc(F)cc(F)c2)CS[C@H](C(C)(C)C)N1C=O
InChIInChI=1S/C17H21F2NO3S/c1-16(2,3)14-20(10-21)17(9-24-14,15(22)23-4)8-11-5-12(18)7-13(19)6-11/h5-7,10,14H,8-9H2,1-4H3/t14-,17+/m1/s1
InChIKeyWXSCUVMINNTOOG-PBHICJAKSA-N
MW357.42 g/mol
LogP3.00
Rot. Bonds4

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

methyl (2R,4R)-2-tert-butyl-4-[(3,5-difluorophenyl)methyl]-3-formyl-1,3-thiazolidine-4-carboxylate (PubChem CID 46838894) has the molecular formula C17H21F2NO3S and a molecular weight of 357.42 g/mol. Its IUPAC name is methyl (2R,4R)-2-tert-butyl-4-[(3,5-difluorophenyl)methyl]-3-formyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-2-tert-butyl-4-[(3,5-difluorophenyl)methyl]-3-formyl-1,3-thiazolidine-4-carboxylate
PubChem CID46838894
Molecular FormulaC17H21F2NO3S
Molecular Weight357.42 g/mol
Exact Mass357.12
IUPAC Namemethyl (2R,4R)-2-tert-butyl-4-[(3,5-difluorophenyl)methyl]-3-formyl-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)[C@]1(Cc2cc(F)cc(F)c2)CS[C@H](C(C)(C)C)N1C=O
InChIInChI=1S/C17H21F2NO3S/c1-16(2,3)14-20(10-21)17(9-24-14,15(22)23-4)8-11-5-12(18)7-13(19)6-11/h5-7,10,14H,8-9H2,1-4H3/t14-,17+/m1/s1
InChIKeyWXSCUVMINNTOOG-PBHICJAKSA-N
XLogP3.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.00
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)-2-tert-butyl-4-[(3,5-difluorophenyl)methyl]-3-formyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl (2R,4R)-2-tert-butyl-4-[(3,5-difluorophenyl)methyl]-3-formyl-1,3-thiazolidine-4-carboxylate (CID 46838894) is methyl (2R,4R)-2-tert-butyl-4-[(3,5-difluorophenyl)methyl]-3-formyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl (2R,4R)-2-tert-butyl-4-[(3,5-difluorophenyl)methyl]-3-formyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl (2R,4R)-2-tert-butyl-4-[(3,5-difluorophenyl)methyl]-3-formyl-1,3-thiazolidine-4-carboxylate is COC(=O)[C@]1(Cc2cc(F)cc(F)c2)CS[C@H](C(C)(C)C)N1C=O.
What is the InChIKey of methyl (2R,4R)-2-tert-butyl-4-[(3,5-difluorophenyl)methyl]-3-formyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is WXSCUVMINNTOOG-PBHICJAKSA-N. The full InChI is InChI=1S/C17H21F2NO3S/c1-16(2,3)14-20(10-21)17(9-24-14,15(22)23-4)8-11-5-12(18)7-13(19)6-11/h5-7,10,14H,8-9H2,1-4H3/t14-,17+/m1/s1.
What are the key properties of methyl (2R,4R)-2-tert-butyl-4-[(3,5-difluorophenyl)methyl]-3-formyl-1,3-thiazolidine-4-carboxylate?
methyl (2R,4R)-2-tert-butyl-4-[(3,5-difluorophenyl)methyl]-3-formyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 357.42 g/mol, XLogP of 3.00, 4 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-4-[(3,5-difluorophenyl)methyl]-3-formyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 46838894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).