1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidine-3-carboxylic acid

C12H19N3O3 — CID 63032224

IUPAC1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)c1nnc(CN2CCC(C(=O)O)C2)o1
InChIInChI=1S/C12H19N3O3/c1-12(2,3)11-14-13-9(18-11)7-15-5-4-8(6-15)10(16)17/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyLBHZJWTYPSUXMR-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.27
Rot. Bonds3

About 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidine-3-carboxylic acid

1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 63032224) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID63032224
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)c1nnc(CN2CCC(C(=O)O)C2)o1
InChIInChI=1S/C12H19N3O3/c1-12(2,3)11-14-13-9(18-11)7-15-5-4-8(6-15)10(16)17/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyLBHZJWTYPSUXMR-UHFFFAOYSA-N
XLogP1.27
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidine-3-carboxylic acid (CID 63032224) is 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidine-3-carboxylic acid is CC(C)(C)c1nnc(CN2CCC(C(=O)O)C2)o1.
What is the InChIKey of 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is LBHZJWTYPSUXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-12(2,3)11-14-13-9(18-11)7-15-5-4-8(6-15)10(16)17/h8H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidine-3-carboxylic acid?
1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63032224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).