(3S)-3-[(E,2S)-2-aminopent-3-enyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C11H17F3N2O3 — CID 91202602

IUPAC(3S)-3-[(E,2S)-2-aminopent-3-enyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESC/C=C/[C@@H](N)C[C@@H]1CCNC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C9H16N2O.C2HF3O2/c1-2-3-8(10)6-7-4-5-11-9(7)12;3-2(4,5)1(6)7/h2-3,7-8H,4-6,10H2,1H3,(H,11,12);(H,6,7)/b3-2+;/t7-,8+;/m0./s1
InChIKeyHNSOGIZUNZYRBZ-FAIMFHAESA-N
MW282.26 g/mol
LogP1.05
Rot. Bonds3

About (3S)-3-[(E,2S)-2-aminopent-3-enyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

(3S)-3-[(E,2S)-2-aminopent-3-enyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 91202602) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is (3S)-3-[(E,2S)-2-aminopent-3-enyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-3-[(E,2S)-2-aminopent-3-enyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID91202602
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Name(3S)-3-[(E,2S)-2-aminopent-3-enyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESC/C=C/[C@@H](N)C[C@@H]1CCNC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C9H16N2O.C2HF3O2/c1-2-3-8(10)6-7-4-5-11-9(7)12;3-2(4,5)1(6)7/h2-3,7-8H,4-6,10H2,1H3,(H,11,12);(H,6,7)/b3-2+;/t7-,8+;/m0./s1
InChIKeyHNSOGIZUNZYRBZ-FAIMFHAESA-N
XLogP1.05
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(E,2S)-2-aminopent-3-enyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-3-[(E,2S)-2-aminopent-3-enyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 91202602) is (3S)-3-[(E,2S)-2-aminopent-3-enyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-3-[(E,2S)-2-aminopent-3-enyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-3-[(E,2S)-2-aminopent-3-enyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is C/C=C/[C@@H](N)C[C@@H]1CCNC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-3-[(E,2S)-2-aminopent-3-enyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is HNSOGIZUNZYRBZ-FAIMFHAESA-N. The full InChI is InChI=1S/C9H16N2O.C2HF3O2/c1-2-3-8(10)6-7-4-5-11-9(7)12;3-2(4,5)1(6)7/h2-3,7-8H,4-6,10H2,1H3,(H,11,12);(H,6,7)/b3-2+;/t7-,8+;/m0./s1.
What are the key properties of (3S)-3-[(E,2S)-2-aminopent-3-enyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
(3S)-3-[(E,2S)-2-aminopent-3-enyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 282.26 g/mol, XLogP of 1.05, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(E,2S)-2-aminopent-3-enyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 91202602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).