1-O-tert-butyl 2-O-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate

C18H23N3O5S — CID 7569663

IUPAC1-O-tert-butyl 2-O-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCc1csc2nc(COC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)cc(=O)n12
InChIInChI=1S/C18H23N3O5S/c1-11-10-27-16-19-12(8-14(22)21(11)16)9-25-15(23)13-6-5-7-20(13)17(24)26-18(2,3)4/h8,10,13H,5-7,9H2,1-4H3/t13-/m0/s1
InChIKeyLQEUAJKXKVELFW-ZDUSSCGKSA-N
MW393.47 g/mol
LogP2.51
Rot. Bonds3

About 1-O-tert-butyl 2-O-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 7569663) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID7569663
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name1-O-tert-butyl 2-O-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCc1csc2nc(COC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)cc(=O)n12
InChIInChI=1S/C18H23N3O5S/c1-11-10-27-16-19-12(8-14(22)21(11)16)9-25-15(23)13-6-5-7-20(13)17(24)26-18(2,3)4/h8,10,13H,5-7,9H2,1-4H3/t13-/m0/s1
InChIKeyLQEUAJKXKVELFW-ZDUSSCGKSA-N
XLogP2.51
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-O-tert-butyl 2-O-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 9401032
1-O-tert-butyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] (2R)-pyrrolidine-1,2-dicarboxylate
CID 9401038
1-O-tert-butyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] pyrrolidine-1,2-dicarboxylate
CID 22110921
(3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate
CID 45352821
(3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-butanoylpyrrolidine-2-carboxylate
CID 45916564
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-1-butanoylpyrrolidine-2-carboxylate
CID 51966739
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2S)-1-butanoylpyrrolidine-2-carboxylate
CID 51966740
Methyl 1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate
CID 60597235
Ethyl 1-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate
CID 62026668

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate (CID 7569663) is 1-O-tert-butyl 2-O-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate is Cc1csc2nc(COC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)cc(=O)n12.
What is the InChIKey of 1-O-tert-butyl 2-O-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is LQEUAJKXKVELFW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-11-10-27-16-19-12(8-14(22)21(11)16)9-25-15(23)13-6-5-7-20(13)17(24)26-18(2,3)4/h8,10,13H,5-7,9H2,1-4H3/t13-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 393.47 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 7569663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).