(2S,4S)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid;hydrochloride

C6H9ClF3NO2 — CID 71755997

IUPAC(2S,4S)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1C[C@H](C(F)(F)F)CN1
InChIInChI=1S/C6H8F3NO2.ClH/c7-6(8,9)3-1-4(5(11)12)10-2-3;/h3-4,10H,1-2H2,(H,11,12);1H/t3-,4-;/m0./s1
InChIKeyHVLXETYBUCCRKX-MMALYQPHSA-N
MW219.59 g/mol
LogP1.03
Rot. Bonds1

About (2S,4S)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid;hydrochloride

(2S,4S)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 71755997) has the molecular formula C6H9ClF3NO2 and a molecular weight of 219.59 g/mol. Its IUPAC name is (2S,4S)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID71755997
Molecular FormulaC6H9ClF3NO2
Molecular Weight219.59 g/mol
Exact Mass219.03
IUPAC Name(2S,4S)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1C[C@H](C(F)(F)F)CN1
InChIInChI=1S/C6H8F3NO2.ClH/c7-6(8,9)3-1-4(5(11)12)10-2-3;/h3-4,10H,1-2H2,(H,11,12);1H/t3-,4-;/m0./s1
InChIKeyHVLXETYBUCCRKX-MMALYQPHSA-N
XLogP1.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.59
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S,4S)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid;hydrochloride (CID 71755997) is (2S,4S)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S,4S)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S,4S)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1C[C@H](C(F)(F)F)CN1.
What is the InChIKey of (2S,4S)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is HVLXETYBUCCRKX-MMALYQPHSA-N. The full InChI is InChI=1S/C6H8F3NO2.ClH/c7-6(8,9)3-1-4(5(11)12)10-2-3;/h3-4,10H,1-2H2,(H,11,12);1H/t3-,4-;/m0./s1.
What are the key properties of (2S,4S)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid;hydrochloride?
(2S,4S)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 219.59 g/mol, XLogP of 1.03, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 71755997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).