1-(7-tert-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid

C14H18N4O3S — CID 53212748

IUPAC1-(7-tert-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)c1cc(=O)n2nc(N3CCCC3C(=O)O)sc2n1
InChIInChI=1S/C14H18N4O3S/c1-14(2,3)9-7-10(19)18-12(15-9)22-13(16-18)17-6-4-5-8(17)11(20)21/h7-8H,4-6H2,1-3H3,(H,20,21)
InChIKeyLEQFGSLDNRLFTB-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.50
Rot. Bonds2

About 1-(7-tert-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid

1-(7-tert-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 53212748) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is 1-(7-tert-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(7-tert-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID53212748
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Name1-(7-tert-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)c1cc(=O)n2nc(N3CCCC3C(=O)O)sc2n1
InChIInChI=1S/C14H18N4O3S/c1-14(2,3)9-7-10(19)18-12(15-9)22-13(16-18)17-6-4-5-8(17)11(20)21/h7-8H,4-6H2,1-3H3,(H,20,21)
InChIKeyLEQFGSLDNRLFTB-UHFFFAOYSA-N
XLogP1.50
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(7-tert-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(7-tert-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid (CID 53212748) is 1-(7-tert-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(7-tert-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(7-tert-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid is CC(C)(C)c1cc(=O)n2nc(N3CCCC3C(=O)O)sc2n1.
What is the InChIKey of 1-(7-tert-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is LEQFGSLDNRLFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-14(2,3)9-7-10(19)18-12(15-9)22-13(16-18)17-6-4-5-8(17)11(20)21/h7-8H,4-6H2,1-3H3,(H,20,21).
What are the key properties of 1-(7-tert-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid?
1-(7-tert-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 322.39 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-tert-butyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53212748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).