(3S,4S)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C6H8F3NO2 — CID 90424808

IUPAC(3S,4S)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CNC[C@H]1C(F)(F)F
InChIInChI=1S/C6H8F3NO2/c7-6(8,9)4-2-10-1-3(4)5(11)12/h3-4,10H,1-2H2,(H,11,12)/t3-,4-/m1/s1
InChIKeyPDWZJYCKCFENCX-QWWZWVQMSA-N
MW183.13 g/mol
LogP0.47
Rot. Bonds1

About (3S,4S)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 90424808) has the molecular formula C6H8F3NO2 and a molecular weight of 183.13 g/mol. Its IUPAC name is (3S,4S)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID90424808
Molecular FormulaC6H8F3NO2
Molecular Weight183.13 g/mol
Exact Mass183.05
IUPAC Name(3S,4S)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CNC[C@H]1C(F)(F)F
InChIInChI=1S/C6H8F3NO2/c7-6(8,9)4-2-10-1-3(4)5(11)12/h3-4,10H,1-2H2,(H,11,12)/t3-,4-/m1/s1
InChIKeyPDWZJYCKCFENCX-QWWZWVQMSA-N
XLogP0.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.13
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 90424808) is (3S,4S)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CNC[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PDWZJYCKCFENCX-QWWZWVQMSA-N. The full InChI is InChI=1S/C6H8F3NO2/c7-6(8,9)4-2-10-1-3(4)5(11)12/h3-4,10H,1-2H2,(H,11,12)/t3-,4-/m1/s1.
What are the key properties of (3S,4S)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 183.13 g/mol, XLogP of 0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 90424808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).