(3S,4S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylic acid

C8H12F3NO3 — CID 89456834

IUPAC(3S,4S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@@H](CO)[C@H](CC(F)(F)F)C1
InChIInChI=1S/C8H12F3NO3/c9-8(10,11)1-5-2-12(7(14)15)3-6(5)4-13/h5-6,13H,1-4H2,(H,14,15)/t5-,6+/m1/s1
InChIKeyTXORCCXAPANJFV-RITPCOANSA-N
MW227.18 g/mol
LogP1.16
Rot. Bonds2

About (3S,4S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylic acid

(3S,4S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylic acid (PubChem CID 89456834) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is (3S,4S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylic acid
PubChem CID89456834
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name(3S,4S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@@H](CO)[C@H](CC(F)(F)F)C1
InChIInChI=1S/C8H12F3NO3/c9-8(10,11)1-5-2-12(7(14)15)3-6(5)4-13/h5-6,13H,1-4H2,(H,14,15)/t5-,6+/m1/s1
InChIKeyTXORCCXAPANJFV-RITPCOANSA-N
XLogP1.16
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S,4S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylic acid (CID 89456834) is (3S,4S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S,4S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylic acid is O=C(O)N1C[C@@H](CO)[C@H](CC(F)(F)F)C1.
What is the InChIKey of (3S,4S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is TXORCCXAPANJFV-RITPCOANSA-N. The full InChI is InChI=1S/C8H12F3NO3/c9-8(10,11)1-5-2-12(7(14)15)3-6(5)4-13/h5-6,13H,1-4H2,(H,14,15)/t5-,6+/m1/s1.
What are the key properties of (3S,4S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylic acid?
(3S,4S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 227.18 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 89456834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).