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

C23H26N4O4S — CID 178131639

IUPACtert-butyl (2S,4R)-4-[2-(2-cyanophenyl)-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-5-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@@H]1C[C@@H](N2Cc3sc(-c4ccccc4C#N)nc3C2=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H26N4O4S/c1-23(2,3)31-22(29)27-11-15(9-16(27)13-30-4)26-12-18-19(21(26)28)25-20(32-18)17-8-6-5-7-14(17)10-24/h5-8,15-16H,9,11-13H2,1-4H3/t15-,16+/m1/s1
InChIKeyBNRZCQRDQWWTGA-CVEARBPZSA-N
MW454.55 g/mol
LogP3.66
Rot. Bonds4

About 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

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 (PubChem CID 178131639) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[2-(2-cyanophenyl)-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-5-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
PubChem CID178131639
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Nametert-butyl (2S,4R)-4-[2-(2-cyanophenyl)-4-oxo-6H-pyrrolo[3,4-d][1,3]thiazol-5-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@@H]1C[C@@H](N2Cc3sc(-c4ccccc4C#N)nc3C2=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H26N4O4S/c1-23(2,3)31-22(29)27-11-15(9-16(27)13-30-4)26-12-18-19(21(26)28)25-20(32-18)17-8-6-5-7-14(17)10-24/h5-8,15-16H,9,11-13H2,1-4H3/t15-,16+/m1/s1
InChIKeyBNRZCQRDQWWTGA-CVEARBPZSA-N
XLogP3.66
TPSA95.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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 (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
tert-butyl (2R)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162381121
3-O-benzyl 1-O-tert-butyl 5-(methoxymethyl)pyrrolidine-1,3-dicarboxylate
CID 20723877
tert-butyl (2R,4S)-4-bromo-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 155904962
tert-butyl (2R,4S)-4-(3-bromo-4-cyano-5-formamidopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162380619
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 4-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 25001212
tert-butyl 4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 175411020
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-[4-amino-3-(2-trimethylsilylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162382313

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC[C@@H]1C[C@@H](N2Cc3sc(-c4ccccc4C#N)nc3C2=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is BNRZCQRDQWWTGA-CVEARBPZSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-23(2,3)31-22(29)27-11-15(9-16(27)13-30-4)26-12-18-19(21(26)28)25-20(32-18)17-8-6-5-7-14(17)10-24/h5-8,15-16H,9,11-13H2,1-4H3/t15-,16+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 454.55 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178131639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).