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

C25H30N4O5S — CID 178131573

IUPACtert-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
SMILESCCOc1c(C#N)cccc1-c1nc2c(s1)CN([C@@H]1C[C@@H](COC)N(C(=O)OC(C)(C)C)C1)C2=O
InChIInChI=1S/C25H30N4O5S/c1-6-33-21-15(11-26)8-7-9-18(21)22-27-20-19(35-22)13-28(23(20)30)16-10-17(14-32-5)29(12-16)24(31)34-25(2,3)4/h7-9,16-17H,6,10,12-14H2,1-5H3/t16-,17+/m1/s1
InChIKeyRGZLVPGPRVBIMC-SJORKVTESA-N
MW498.61 g/mol
LogP4.06
Rot. Bonds6

About 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

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 (PubChem CID 178131573) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID178131573
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC Nametert-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
SMILESCCOc1c(C#N)cccc1-c1nc2c(s1)CN([C@@H]1C[C@@H](COC)N(C(=O)OC(C)(C)C)C1)C2=O
InChIInChI=1S/C25H30N4O5S/c1-6-33-21-15(11-26)8-7-9-18(21)22-27-20-19(35-22)13-28(23(20)30)16-10-17(14-32-5)29(12-16)24(31)34-25(2,3)4/h7-9,16-17H,6,10,12-14H2,1-5H3/t16-,17+/m1/s1
InChIKeyRGZLVPGPRVBIMC-SJORKVTESA-N
XLogP4.06
TPSA104.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1c(C#N)cccc1-c1nc2c(s1)CN([C@@H]1C[C@@H](COC)N(C(=O)OC(C)(C)C)C1)C2=O.
What is the InChIKey of 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?
The InChIKey is RGZLVPGPRVBIMC-SJORKVTESA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-6-33-21-15(11-26)8-7-9-18(21)22-27-20-19(35-22)13-28(23(20)30)16-10-17(14-32-5)29(12-16)24(31)34-25(2,3)4/h7-9,16-17H,6,10,12-14H2,1-5H3/t16-,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 498.61 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178131573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).