(2S)-2-amino-1-pyrrolidin-1-ylpropan-1-one;2,2,2-trifluoroacetic acid

C9H15F3N2O3 — CID 69430284

IUPAC(2S)-2-amino-1-pyrrolidin-1-ylpropan-1-one;2,2,2-trifluoroacetic acid
SMILESC[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H14N2O.C2HF3O2/c1-6(8)7(10)9-4-2-3-5-9;3-2(4,5)1(6)7/h6H,2-5,8H2,1H3;(H,6,7)/t6-;/m0./s1
InChIKeyOINMKZOIVBBWJN-RGMNGODLSA-N
MW256.22 g/mol
LogP0.59
Rot. Bonds1

About (2S)-2-amino-1-pyrrolidin-1-ylpropan-1-one;2,2,2-trifluoroacetic acid

(2S)-2-amino-1-pyrrolidin-1-ylpropan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 69430284) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is (2S)-2-amino-1-pyrrolidin-1-ylpropan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-1-pyrrolidin-1-ylpropan-1-one;2,2,2-trifluoroacetic acid
PubChem CID69430284
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Name(2S)-2-amino-1-pyrrolidin-1-ylpropan-1-one;2,2,2-trifluoroacetic acid
SMILESC[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H14N2O.C2HF3O2/c1-6(8)7(10)9-4-2-3-5-9;3-2(4,5)1(6)7/h6H,2-5,8H2,1H3;(H,6,7)/t6-;/m0./s1
InChIKeyOINMKZOIVBBWJN-RGMNGODLSA-N
XLogP0.59
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 50.59
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-pyrrolidin-1-ylpropan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-1-pyrrolidin-1-ylpropan-1-one;2,2,2-trifluoroacetic acid (CID 69430284) is (2S)-2-amino-1-pyrrolidin-1-ylpropan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-1-pyrrolidin-1-ylpropan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-1-pyrrolidin-1-ylpropan-1-one;2,2,2-trifluoroacetic acid is C[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-1-pyrrolidin-1-ylpropan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is OINMKZOIVBBWJN-RGMNGODLSA-N. The full InChI is InChI=1S/C7H14N2O.C2HF3O2/c1-6(8)7(10)9-4-2-3-5-9;3-2(4,5)1(6)7/h6H,2-5,8H2,1H3;(H,6,7)/t6-;/m0./s1.
What are the key properties of (2S)-2-amino-1-pyrrolidin-1-ylpropan-1-one;2,2,2-trifluoroacetic acid?
(2S)-2-amino-1-pyrrolidin-1-ylpropan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 256.22 g/mol, XLogP of 0.59, 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-pyrrolidin-1-ylpropan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69430284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).