methyl 4-hydroxy-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate

C12H14N4O4S — CID 115971709

IUPACmethyl 4-hydroxy-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1Cc1cc(=O)n2ncsc2n1
InChIInChI=1S/C12H14N4O4S/c1-20-11(19)9-3-8(17)5-15(9)4-7-2-10(18)16-12(14-7)21-6-13-16/h2,6,8-9,17H,3-5H2,1H3
InChIKeyAUGJFYAPVMZICI-UHFFFAOYSA-N
MW310.34 g/mol
LogP-0.74
Rot. Bonds3

About methyl 4-hydroxy-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate

methyl 4-hydroxy-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate (PubChem CID 115971709) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is methyl 4-hydroxy-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate
PubChem CID115971709
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC Namemethyl 4-hydroxy-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1Cc1cc(=O)n2ncsc2n1
InChIInChI=1S/C12H14N4O4S/c1-20-11(19)9-3-8(17)5-15(9)4-7-2-10(18)16-12(14-7)21-6-13-16/h2,6,8-9,17H,3-5H2,1H3
InChIKeyAUGJFYAPVMZICI-UHFFFAOYSA-N
XLogP-0.74
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-hydroxy-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl 4-hydroxy-1-[(6-methoxy-2-pyridinyl)methyl]pyrrolidine-2-carboxylate
CID 112632824
methyl (2S,4S)-4-hydroxy-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylate
CID 71918050
methyl 4-hydroxy-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylate
CID 112632795
methyl 1-[(2,4-dichloro-6-methyl-3-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 115971591
7-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 60690141
methyl (2S,4S)-4-hydroxy-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate
CID 103886932
methyl 4-hydroxy-1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate
CID 112632942
methyl (2S,4R)-4-hydroxy-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]pyrrolidine-2-carboxylate
CID 99822543
7-[[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 102935481
methyl (2S,4S)-1-[(6,8-dichloroimidazo[1,2-a]pyridin-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 99706485
methyl (2R,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 134263030
methyl (2S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 71850550

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-hydroxy-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate (CID 115971709) is methyl 4-hydroxy-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-hydroxy-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate is COC(=O)C1CC(O)CN1Cc1cc(=O)n2ncsc2n1.
What is the InChIKey of methyl 4-hydroxy-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is AUGJFYAPVMZICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-20-11(19)9-3-8(17)5-15(9)4-7-2-10(18)16-12(14-7)21-6-13-16/h2,6,8-9,17H,3-5H2,1H3.
What are the key properties of methyl 4-hydroxy-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate?
methyl 4-hydroxy-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 310.34 g/mol, XLogP of -0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-1-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 115971709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).