(2S,3R)-2-amino-3-methyl-1-(3-methylidenepyrrolidin-1-yl)pentan-1-one;2,2,2-trifluoroacetic acid

C13H21F3N2O3 — CID 127046590

IUPAC(2S,3R)-2-amino-3-methyl-1-(3-methylidenepyrrolidin-1-yl)pentan-1-one;2,2,2-trifluoroacetic acid
SMILESC=C1CCN(C(=O)[C@@H](N)[C@H](C)CC)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H20N2O.C2HF3O2/c1-4-9(3)10(12)11(14)13-6-5-8(2)7-13;3-2(4,5)1(6)7/h9-10H,2,4-7,12H2,1,3H3;(H,6,7)/t9-,10+;/m1./s1
InChIKeyHIAKCRKUSWIGCO-UXQCFNEQSA-N
MW310.32 g/mol
LogP1.78
Rot. Bonds3

About (2S,3R)-2-amino-3-methyl-1-(3-methylidenepyrrolidin-1-yl)pentan-1-one;2,2,2-trifluoroacetic acid

(2S,3R)-2-amino-3-methyl-1-(3-methylidenepyrrolidin-1-yl)pentan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 127046590) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-methyl-1-(3-methylidenepyrrolidin-1-yl)pentan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-methyl-1-(3-methylidenepyrrolidin-1-yl)pentan-1-one;2,2,2-trifluoroacetic acid
PubChem CID127046590
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name(2S,3R)-2-amino-3-methyl-1-(3-methylidenepyrrolidin-1-yl)pentan-1-one;2,2,2-trifluoroacetic acid
SMILESC=C1CCN(C(=O)[C@@H](N)[C@H](C)CC)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H20N2O.C2HF3O2/c1-4-9(3)10(12)11(14)13-6-5-8(2)7-13;3-2(4,5)1(6)7/h9-10H,2,4-7,12H2,1,3H3;(H,6,7)/t9-,10+;/m1./s1
InChIKeyHIAKCRKUSWIGCO-UXQCFNEQSA-N
XLogP1.78
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.78
H-Bond Donors ≤ 52
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 (2S,3R)-2-amino-3-methyl-1-(3-methylidenepyrrolidin-1-yl)pentan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3R)-2-amino-3-methyl-1-(3-methylidenepyrrolidin-1-yl)pentan-1-one;2,2,2-trifluoroacetic acid (CID 127046590) is (2S,3R)-2-amino-3-methyl-1-(3-methylidenepyrrolidin-1-yl)pentan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3R)-2-amino-3-methyl-1-(3-methylidenepyrrolidin-1-yl)pentan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3R)-2-amino-3-methyl-1-(3-methylidenepyrrolidin-1-yl)pentan-1-one;2,2,2-trifluoroacetic acid is C=C1CCN(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-3-methyl-1-(3-methylidenepyrrolidin-1-yl)pentan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is HIAKCRKUSWIGCO-UXQCFNEQSA-N. The full InChI is InChI=1S/C11H20N2O.C2HF3O2/c1-4-9(3)10(12)11(14)13-6-5-8(2)7-13;3-2(4,5)1(6)7/h9-10H,2,4-7,12H2,1,3H3;(H,6,7)/t9-,10+;/m1./s1.
What are the key properties of (2S,3R)-2-amino-3-methyl-1-(3-methylidenepyrrolidin-1-yl)pentan-1-one;2,2,2-trifluoroacetic acid?
(2S,3R)-2-amino-3-methyl-1-(3-methylidenepyrrolidin-1-yl)pentan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 310.32 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-methyl-1-(3-methylidenepyrrolidin-1-yl)pentan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127046590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).