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

C14H25F3N2O3 — CID 127047985

IUPAC(2S,3R)-2-amino-1-(3-ethylpyrrolidin-1-yl)-3-methylpentan-1-one;2,2,2-trifluoroacetic acid
SMILESCCC1CCN(C(=O)[C@@H](N)[C@H](C)CC)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H24N2O.C2HF3O2/c1-4-9(3)11(13)12(15)14-7-6-10(5-2)8-14;3-2(4,5)1(6)7/h9-11H,4-8,13H2,1-3H3;(H,6,7)/t9-,10?,11+;/m1./s1
InChIKeyBDWICZGZUPJWIU-UHVCZCIOSA-N
MW326.36 g/mol
LogP2.25
Rot. Bonds4

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

(2S,3R)-2-amino-1-(3-ethylpyrrolidin-1-yl)-3-methylpentan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 127047985) has the molecular formula C14H25F3N2O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is (2S,3R)-2-amino-1-(3-ethylpyrrolidin-1-yl)-3-methylpentan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3R)-2-amino-1-(3-ethylpyrrolidin-1-yl)-3-methylpentan-1-one;2,2,2-trifluoroacetic acid
PubChem CID127047985
Molecular FormulaC14H25F3N2O3
Molecular Weight326.36 g/mol
Exact Mass326.18
IUPAC Name(2S,3R)-2-amino-1-(3-ethylpyrrolidin-1-yl)-3-methylpentan-1-one;2,2,2-trifluoroacetic acid
SMILESCCC1CCN(C(=O)[C@@H](N)[C@H](C)CC)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H24N2O.C2HF3O2/c1-4-9(3)11(13)12(15)14-7-6-10(5-2)8-14;3-2(4,5)1(6)7/h9-11H,4-8,13H2,1-3H3;(H,6,7)/t9-,10?,11+;/m1./s1
InChIKeyBDWICZGZUPJWIU-UHVCZCIOSA-N
XLogP2.25
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-1-(3-ethylpyrrolidin-1-yl)-3-methylpentan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3R)-2-amino-1-(3-ethylpyrrolidin-1-yl)-3-methylpentan-1-one;2,2,2-trifluoroacetic acid (CID 127047985) is (2S,3R)-2-amino-1-(3-ethylpyrrolidin-1-yl)-3-methylpentan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3R)-2-amino-1-(3-ethylpyrrolidin-1-yl)-3-methylpentan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3R)-2-amino-1-(3-ethylpyrrolidin-1-yl)-3-methylpentan-1-one;2,2,2-trifluoroacetic acid is CCC1CCN(C(=O)[C@@H](N)[C@H](C)CC)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3R)-2-amino-1-(3-ethylpyrrolidin-1-yl)-3-methylpentan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is BDWICZGZUPJWIU-UHVCZCIOSA-N. The full InChI is InChI=1S/C12H24N2O.C2HF3O2/c1-4-9(3)11(13)12(15)14-7-6-10(5-2)8-14;3-2(4,5)1(6)7/h9-11H,4-8,13H2,1-3H3;(H,6,7)/t9-,10?,11+;/m1./s1.
What are the key properties of (2S,3R)-2-amino-1-(3-ethylpyrrolidin-1-yl)-3-methylpentan-1-one;2,2,2-trifluoroacetic acid?
(2S,3R)-2-amino-1-(3-ethylpyrrolidin-1-yl)-3-methylpentan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 326.36 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-1-(3-ethylpyrrolidin-1-yl)-3-methylpentan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127047985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).