N-[(3S)-pyrrolidin-3-yl]prop-2-enamide;2,2,2-trifluoroacetic acid

C9H13F3N2O3 — CID 178201220

IUPACN-[(3S)-pyrrolidin-3-yl]prop-2-enamide;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)N[C@H]1CCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H12N2O.C2HF3O2/c1-2-7(10)9-6-3-4-8-5-6;3-2(4,5)1(6)7/h2,6,8H,1,3-5H2,(H,9,10);(H,6,7)/t6-;/m0./s1
InChIKeyZIBFQIOYHYPSDC-RGMNGODLSA-N
MW254.21 g/mol
LogP0.28
Rot. Bonds2

About N-[(3S)-pyrrolidin-3-yl]prop-2-enamide;2,2,2-trifluoroacetic acid

N-[(3S)-pyrrolidin-3-yl]prop-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 178201220) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is N-[(3S)-pyrrolidin-3-yl]prop-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3S)-pyrrolidin-3-yl]prop-2-enamide;2,2,2-trifluoroacetic acid
PubChem CID178201220
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC NameN-[(3S)-pyrrolidin-3-yl]prop-2-enamide;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)N[C@H]1CCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H12N2O.C2HF3O2/c1-2-7(10)9-6-3-4-8-5-6;3-2(4,5)1(6)7/h2,6,8H,1,3-5H2,(H,9,10);(H,6,7)/t6-;/m0./s1
InChIKeyZIBFQIOYHYPSDC-RGMNGODLSA-N
XLogP0.28
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-pyrrolidin-3-yl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3S)-pyrrolidin-3-yl]prop-2-enamide;2,2,2-trifluoroacetic acid (CID 178201220) is N-[(3S)-pyrrolidin-3-yl]prop-2-enamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3S)-pyrrolidin-3-yl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3S)-pyrrolidin-3-yl]prop-2-enamide;2,2,2-trifluoroacetic acid is C=CC(=O)N[C@H]1CCNC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3S)-pyrrolidin-3-yl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZIBFQIOYHYPSDC-RGMNGODLSA-N. The full InChI is InChI=1S/C7H12N2O.C2HF3O2/c1-2-7(10)9-6-3-4-8-5-6;3-2(4,5)1(6)7/h2,6,8H,1,3-5H2,(H,9,10);(H,6,7)/t6-;/m0./s1.
What are the key properties of N-[(3S)-pyrrolidin-3-yl]prop-2-enamide;2,2,2-trifluoroacetic acid?
N-[(3S)-pyrrolidin-3-yl]prop-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 254.21 g/mol, XLogP of 0.28, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-pyrrolidin-3-yl]prop-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 178201220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).