tert-butyl (2S,4R)-2-(methoxymethyl)-4-[4-oxo-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carboxylate

C23H26F3N3O5S — CID 178131631

IUPACtert-butyl (2S,4R)-2-(methoxymethyl)-4-[4-oxo-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carboxylate
SMILESCOC[C@@H]1C[C@@H](N2Cc3sc(-c4ccccc4OC(F)(F)F)nc3C2=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H26F3N3O5S/c1-22(2,3)34-21(31)29-10-13(9-14(29)12-32-4)28-11-17-18(20(28)30)27-19(35-17)15-7-5-6-8-16(15)33-23(24,25)26/h5-8,13-14H,9-12H2,1-4H3/t13-,14+/m1/s1
InChIKeyMSAGHVWPPIOTSZ-KGLIPLIRSA-N
MW513.54 g/mol
LogP4.69
Rot. Bonds5

About tert-butyl (2S,4R)-2-(methoxymethyl)-4-[4-oxo-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-(methoxymethyl)-4-[4-oxo-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carboxylate (PubChem CID 178131631) has the molecular formula C23H26F3N3O5S and a molecular weight of 513.54 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-(methoxymethyl)-4-[4-oxo-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-(methoxymethyl)-4-[4-oxo-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carboxylate
PubChem CID178131631
Molecular FormulaC23H26F3N3O5S
Molecular Weight513.54 g/mol
Exact Mass513.15
IUPAC Nametert-butyl (2S,4R)-2-(methoxymethyl)-4-[4-oxo-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carboxylate
SMILESCOC[C@@H]1C[C@@H](N2Cc3sc(-c4ccccc4OC(F)(F)F)nc3C2=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H26F3N3O5S/c1-22(2,3)34-21(31)29-10-13(9-14(29)12-32-4)28-11-17-18(20(28)30)27-19(35-17)15-7-5-6-8-16(15)33-23(24,25)26/h5-8,13-14H,9-12H2,1-4H3/t13-,14+/m1/s1
InChIKeyMSAGHVWPPIOTSZ-KGLIPLIRSA-N
XLogP4.69
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.54
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S,4R)-2-(methoxymethyl)-4-[4-oxo-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S,4R)-4-[2-(2-cyanophenyl)-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-5-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 178131639
tert-butyl (2S,4R)-4-[2-(3-cyano-2-ethoxyphenyl)-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-5-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 178131573
tert-butyl 4-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 25001212
3-O-benzyl 1-O-tert-butyl 5-(methoxymethyl)pyrrolidine-1,3-dicarboxylate
CID 20723877
tert-butyl (2R,3R)-3-[2-(2-methoxyphenyl)-6-oxo-4H-pyrrolo[3,4-d][1,3]thiazol-5-yl]-2-methylpyrrolidine-1-carboxylate
CID 178131606
tert-butyl (2R,4S)-4-(3,4-dimethylpyrrolo[3,2-c]pyridin-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162382080
tert-butyl (2R,4S)-4-bromo-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 155904962
tert-butyl (2R)-4-(4-amino-3-iodopyrazolo[4,3-c]pyridin-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162381998
tert-butyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate
CID 68850565
tert-butyl (2R)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162381121
tert-butyl 2-(methoxymethyl)-4-methylsulfinyloxypyrrolidine-1-carboxylate
CID 67033711
tert-butyl (2S,4R)-2-formamido-4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate
CID 168872983

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-(methoxymethyl)-4-[4-oxo-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-(methoxymethyl)-4-[4-oxo-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carboxylate (CID 178131631) is tert-butyl (2S,4R)-2-(methoxymethyl)-4-[4-oxo-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-(methoxymethyl)-4-[4-oxo-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-(methoxymethyl)-4-[4-oxo-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carboxylate is COC[C@@H]1C[C@@H](N2Cc3sc(-c4ccccc4OC(F)(F)F)nc3C2=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-2-(methoxymethyl)-4-[4-oxo-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carboxylate?
The InChIKey is MSAGHVWPPIOTSZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C23H26F3N3O5S/c1-22(2,3)34-21(31)29-10-13(9-14(29)12-32-4)28-11-17-18(20(28)30)27-19(35-17)15-7-5-6-8-16(15)33-23(24,25)26/h5-8,13-14H,9-12H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-(methoxymethyl)-4-[4-oxo-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-(methoxymethyl)-4-[4-oxo-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 513.54 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-(methoxymethyl)-4-[4-oxo-2-[2-(trifluoromethoxy)phenyl]-6H-pyrrolo[3,4-d][1,3]thiazol-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 178131631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).