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

C14H19F3N2O3 — CID 146121327

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)c1cnc(CN2CCC(C(=O)O)(C(F)(F)F)C2)o1
InChIInChI=1S/C14H19F3N2O3/c1-12(2,3)9-6-18-10(22-9)7-19-5-4-13(8-19,11(20)21)14(15,16)17/h6H,4-5,7-8H2,1-3H3,(H,20,21)
InChIKeyBZHUAFDUJIIINP-UHFFFAOYSA-N
MW320.31 g/mol
LogP2.81
Rot. Bonds3

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

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 146121327) has the molecular formula C14H19F3N2O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID146121327
Molecular FormulaC14H19F3N2O3
Molecular Weight320.31 g/mol
Exact Mass320.13
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)c1cnc(CN2CCC(C(=O)O)(C(F)(F)F)C2)o1
InChIInChI=1S/C14H19F3N2O3/c1-12(2,3)9-6-18-10(22-9)7-19-5-4-13(8-19,11(20)21)14(15,16)17/h6H,4-5,7-8H2,1-3H3,(H,20,21)
InChIKeyBZHUAFDUJIIINP-UHFFFAOYSA-N
XLogP2.81
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 146121327) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)(C)c1cnc(CN2CCC(C(=O)O)(C(F)(F)F)C2)o1.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BZHUAFDUJIIINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O3/c1-12(2,3)9-6-18-10(22-9)7-19-5-4-13(8-19,11(20)21)14(15,16)17/h6H,4-5,7-8H2,1-3H3,(H,20,21).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 320.31 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 146121327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).