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

C17H21N3O5S — CID 22110921

IUPAC1-O-tert-butyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C17H21N3O5S/c1-17(2,3)25-16(23)19-6-4-5-12(19)14(22)24-10-11-9-13(21)20-7-8-26-15(20)18-11/h7-9,12H,4-6,10H2,1-3H3
InChIKeyIIKWAOBLQCAYEG-UHFFFAOYSA-N
MW379.44 g/mol
LogP2.20
Rot. Bonds3

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

1-O-tert-butyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] pyrrolidine-1,2-dicarboxylate (PubChem CID 22110921) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] pyrrolidine-1,2-dicarboxylate
PubChem CID22110921
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name1-O-tert-butyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C17H21N3O5S/c1-17(2,3)25-16(23)19-6-4-5-12(19)14(22)24-10-11-9-13(21)20-7-8-26-15(20)18-11/h7-9,12H,4-6,10H2,1-3H3
InChIKeyIIKWAOBLQCAYEG-UHFFFAOYSA-N
XLogP2.20
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-O-tert-butyl 2-O-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 7569458
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(cyclohexanecarbonylamino)acetate
CID 3943546
1-O-tert-butyl 2-O-(naphthalen-1-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908656
1-O-tert-butyl 2-O-[(5-oxo-1,3-oxathiolan-2-yl)methyl] pyrrolidine-1,2-dicarboxylate
CID 58492876
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (2R)-1-butanoylpyrrolidine-2-carboxylate
CID 51966739
CID 155769942
CID 155769942
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55373239
2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 21099364
benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 67890856
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 7891322
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] pyrrolidine-1,2-dicarboxylate (CID 22110921) is 1-O-tert-butyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)OCc1cc(=O)n2ccsc2n1.
What is the InChIKey of 1-O-tert-butyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] pyrrolidine-1,2-dicarboxylate?
The InChIKey is IIKWAOBLQCAYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-17(2,3)25-16(23)19-6-4-5-12(19)14(22)24-10-11-9-13(21)20-7-8-26-15(20)18-11/h7-9,12H,4-6,10H2,1-3H3.
What are the key properties of 1-O-tert-butyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] pyrrolidine-1,2-dicarboxylate has a molecular weight of 379.44 g/mol, XLogP of 2.20, 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-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl] pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 22110921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).