(2S,3S)-2-amino-1-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylpentan-1-one;2,2,2-trifluoroacetic acid

C12H20F4N2O3 — CID 70298677

IUPAC(2S,3S)-2-amino-1-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylpentan-1-one;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N1CC[C@@H](F)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H19FN2O.C2HF3O2/c1-3-7(2)9(12)10(14)13-5-4-8(11)6-13;3-2(4,5)1(6)7/h7-9H,3-6,12H2,1-2H3;(H,6,7)/t7-,8+,9-;/m0./s1
InChIKeyNBUIMCJKURVTRE-HBJOHWKNSA-N
MW316.30 g/mol
LogP1.56
Rot. Bonds3

About (2S,3S)-2-amino-1-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylpentan-1-one;2,2,2-trifluoroacetic acid

(2S,3S)-2-amino-1-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylpentan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 70298677) has the molecular formula C12H20F4N2O3 and a molecular weight of 316.30 g/mol. Its IUPAC name is (2S,3S)-2-amino-1-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylpentan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3S)-2-amino-1-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylpentan-1-one;2,2,2-trifluoroacetic acid
PubChem CID70298677
Molecular FormulaC12H20F4N2O3
Molecular Weight316.30 g/mol
Exact Mass316.14
IUPAC Name(2S,3S)-2-amino-1-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylpentan-1-one;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N1CC[C@@H](F)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H19FN2O.C2HF3O2/c1-3-7(2)9(12)10(14)13-5-4-8(11)6-13;3-2(4,5)1(6)7/h7-9H,3-6,12H2,1-2H3;(H,6,7)/t7-,8+,9-;/m0./s1
InChIKeyNBUIMCJKURVTRE-HBJOHWKNSA-N
XLogP1.56
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-1-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylpentan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3S)-2-amino-1-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylpentan-1-one;2,2,2-trifluoroacetic acid (CID 70298677) is (2S,3S)-2-amino-1-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylpentan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3S)-2-amino-1-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylpentan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3S)-2-amino-1-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylpentan-1-one;2,2,2-trifluoroacetic acid is CC[C@H](C)[C@H](N)C(=O)N1CC[C@@H](F)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3S)-2-amino-1-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylpentan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is NBUIMCJKURVTRE-HBJOHWKNSA-N. The full InChI is InChI=1S/C10H19FN2O.C2HF3O2/c1-3-7(2)9(12)10(14)13-5-4-8(11)6-13;3-2(4,5)1(6)7/h7-9H,3-6,12H2,1-2H3;(H,6,7)/t7-,8+,9-;/m0./s1.
What are the key properties of (2S,3S)-2-amino-1-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylpentan-1-one;2,2,2-trifluoroacetic acid?
(2S,3S)-2-amino-1-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylpentan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 316.30 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-1-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylpentan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70298677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).