(2R,3S)-2-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid

C9H14F3NO2 — CID 96604229

IUPAC(2R,3S)-2-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1[C@@H](C(=O)O)CCN1CCC(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-6-7(8(14)15)2-4-13(6)5-3-9(10,11)12/h6-7H,2-5H2,1H3,(H,14,15)/t6-,7+/m1/s1
InChIKeyAWFOAZNJZLWJKE-RQJHMYQMSA-N
MW225.21 g/mol
LogP1.73
Rot. Bonds3

About (2R,3S)-2-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid

(2R,3S)-2-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid (PubChem CID 96604229) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is (2R,3S)-2-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-2-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid
PubChem CID96604229
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Name(2R,3S)-2-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1[C@@H](C(=O)O)CCN1CCC(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-6-7(8(14)15)2-4-13(6)5-3-9(10,11)12/h6-7H,2-5H2,1H3,(H,14,15)/t6-,7+/m1/s1
InChIKeyAWFOAZNJZLWJKE-RQJHMYQMSA-N
XLogP1.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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 (2R,3S)-2-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3S)-2-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid (CID 96604229) is (2R,3S)-2-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3S)-2-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3S)-2-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid is C[C@@H]1[C@@H](C(=O)O)CCN1CCC(F)(F)F.
What is the InChIKey of (2R,3S)-2-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is AWFOAZNJZLWJKE-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-6-7(8(14)15)2-4-13(6)5-3-9(10,11)12/h6-7H,2-5H2,1H3,(H,14,15)/t6-,7+/m1/s1.
What are the key properties of (2R,3S)-2-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid?
(2R,3S)-2-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 225.21 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 96604229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).