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

C12H16F3N3O3 — CID 63710892

IUPAC1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1noc(CN2CCC(C(=O)O)(C(F)(F)F)C2)n1
InChIInChI=1S/C12H16F3N3O3/c1-7(2)9-16-8(21-17-9)5-18-4-3-11(6-18,10(19)20)12(13,14)15/h7H,3-6H2,1-2H3,(H,19,20)
InChIKeyKDJNPBDCKSEDOL-UHFFFAOYSA-N
MW307.27 g/mol
LogP2.03
Rot. Bonds4

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

1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63710892) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63710892
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Name1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1noc(CN2CCC(C(=O)O)(C(F)(F)F)C2)n1
InChIInChI=1S/C12H16F3N3O3/c1-7(2)9-16-8(21-17-9)5-18-4-3-11(6-18,10(19)20)12(13,14)15/h7H,3-6H2,1-2H3,(H,19,20)
InChIKeyKDJNPBDCKSEDOL-UHFFFAOYSA-N
XLogP2.03
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63710892) is 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)c1noc(CN2CCC(C(=O)O)(C(F)(F)F)C2)n1.
What is the InChIKey of 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KDJNPBDCKSEDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c1-7(2)9-16-8(21-17-9)5-18-4-3-11(6-18,10(19)20)12(13,14)15/h7H,3-6H2,1-2H3,(H,19,20).
What are the key properties of 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 307.27 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63710892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).