(2S)-2-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one

C8H13F3N2O2 — CID 119333360

IUPAC(2S)-2-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCC(O)(C(F)(F)F)C1
InChIInChI=1S/C8H13F3N2O2/c1-5(12)6(14)13-3-2-7(15,4-13)8(9,10)11/h5,15H,2-4,12H2,1H3/t5-,7?/m0/s1
InChIKeyAZROAICSDUQCJT-DSEUIKHZSA-N
MW226.20 g/mol
LogP-0.14
Rot. Bonds1

About (2S)-2-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one

(2S)-2-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 119333360) has the molecular formula C8H13F3N2O2 and a molecular weight of 226.20 g/mol. Its IUPAC name is (2S)-2-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID119333360
Molecular FormulaC8H13F3N2O2
Molecular Weight226.20 g/mol
Exact Mass226.09
IUPAC Name(2S)-2-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCC(O)(C(F)(F)F)C1
InChIInChI=1S/C8H13F3N2O2/c1-5(12)6(14)13-3-2-7(15,4-13)8(9,10)11/h5,15H,2-4,12H2,1H3/t5-,7?/m0/s1
InChIKeyAZROAICSDUQCJT-DSEUIKHZSA-N
XLogP-0.14
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one (CID 119333360) is (2S)-2-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one is C[C@H](N)C(=O)N1CCC(O)(C(F)(F)F)C1.
What is the InChIKey of (2S)-2-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is AZROAICSDUQCJT-DSEUIKHZSA-N. The full InChI is InChI=1S/C8H13F3N2O2/c1-5(12)6(14)13-3-2-7(15,4-13)8(9,10)11/h5,15H,2-4,12H2,1H3/t5-,7?/m0/s1.
What are the key properties of (2S)-2-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one?
(2S)-2-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 226.20 g/mol, XLogP of -0.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 119333360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).