1-propan-2-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C9H14F3NO2 — CID 63709465

IUPAC1-propan-2-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C9H14F3NO2/c1-6(2)13-4-3-8(5-13,7(14)15)9(10,11)12/h6H,3-5H2,1-2H3,(H,14,15)
InChIKeyXVNBKBLVIOTGFE-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.73
Rot. Bonds2

About 1-propan-2-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-propan-2-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709465) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is 1-propan-2-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-propan-2-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709465
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Name1-propan-2-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C9H14F3NO2/c1-6(2)13-4-3-8(5-13,7(14)15)9(10,11)12/h6H,3-5H2,1-2H3,(H,14,15)
InChIKeyXVNBKBLVIOTGFE-UHFFFAOYSA-N
XLogP1.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-propan-2-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709465) is 1-propan-2-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-propan-2-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-propan-2-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-propan-2-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XVNBKBLVIOTGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-6(2)13-4-3-8(5-13,7(14)15)9(10,11)12/h6H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 1-propan-2-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-propan-2-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 225.21 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).