4,4-dimethyl-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxy]acetyl]pyrrolidine-2-carboxylic acid

C13H19N3O4S — CID 166317246

IUPAC4,4-dimethyl-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxy]acetyl]pyrrolidine-2-carboxylic acid
SMILESCc1nnc(COCC(=O)N2CC(C)(C)CC2C(=O)O)s1
InChIInChI=1S/C13H19N3O4S/c1-8-14-15-10(21-8)5-20-6-11(17)16-7-13(2,3)4-9(16)12(18)19/h9H,4-7H2,1-3H3,(H,18,19)
InChIKeyHMFXAGYLWPHVME-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.07
Rot. Bonds5

About 4,4-dimethyl-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxy]acetyl]pyrrolidine-2-carboxylic acid

4,4-dimethyl-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxy]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 166317246) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4,4-dimethyl-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxy]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4,4-dimethyl-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxy]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID166317246
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name4,4-dimethyl-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxy]acetyl]pyrrolidine-2-carboxylic acid
SMILESCc1nnc(COCC(=O)N2CC(C)(C)CC2C(=O)O)s1
InChIInChI=1S/C13H19N3O4S/c1-8-14-15-10(21-8)5-20-6-11(17)16-7-13(2,3)4-9(16)12(18)19/h9H,4-7H2,1-3H3,(H,18,19)
InChIKeyHMFXAGYLWPHVME-UHFFFAOYSA-N
XLogP1.07
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxy]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4,4-dimethyl-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxy]acetyl]pyrrolidine-2-carboxylic acid (CID 166317246) is 4,4-dimethyl-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxy]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4,4-dimethyl-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxy]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4,4-dimethyl-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxy]acetyl]pyrrolidine-2-carboxylic acid is Cc1nnc(COCC(=O)N2CC(C)(C)CC2C(=O)O)s1.
What is the InChIKey of 4,4-dimethyl-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxy]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HMFXAGYLWPHVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-8-14-15-10(21-8)5-20-6-11(17)16-7-13(2,3)4-9(16)12(18)19/h9H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 4,4-dimethyl-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxy]acetyl]pyrrolidine-2-carboxylic acid?
4,4-dimethyl-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxy]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxy]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 166317246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).