1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]prop-2-yn-1-one;2,2,2-trifluoroacetic acid

C11H13F3N2O3 — CID 126796324

IUPAC1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]prop-2-yn-1-one;2,2,2-trifluoroacetic acid
SMILESC#CC(=O)N1C[C@H]2CNC[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H12N2O.C2HF3O2/c1-2-9(12)11-5-7-3-10-4-8(7)6-11;3-2(4,5)1(6)7/h1,7-8,10H,3-6H2;(H,6,7)/t7-,8+;
InChIKeyRDJSQBJNXDGMID-KVZVIFLMSA-N
MW278.23 g/mol
LogP-0.07
Rot. Bonds

About 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]prop-2-yn-1-one;2,2,2-trifluoroacetic acid

1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]prop-2-yn-1-one;2,2,2-trifluoroacetic acid (PubChem CID 126796324) has the molecular formula C11H13F3N2O3 and a molecular weight of 278.23 g/mol. Its IUPAC name is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]prop-2-yn-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]prop-2-yn-1-one;2,2,2-trifluoroacetic acid
PubChem CID126796324
Molecular FormulaC11H13F3N2O3
Molecular Weight278.23 g/mol
Exact Mass278.09
IUPAC Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]prop-2-yn-1-one;2,2,2-trifluoroacetic acid
SMILESC#CC(=O)N1C[C@H]2CNC[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H12N2O.C2HF3O2/c1-2-9(12)11-5-7-3-10-4-8(7)6-11;3-2(4,5)1(6)7/h1,7-8,10H,3-6H2;(H,6,7)/t7-,8+;
InChIKeyRDJSQBJNXDGMID-KVZVIFLMSA-N
XLogP-0.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]prop-2-yn-1-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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CID 71493996
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2,2-difluoropropan-1-one
CID 130815525
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2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-(trifluoromethyl)phenyl]methanone
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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]prop-2-yn-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]prop-2-yn-1-one;2,2,2-trifluoroacetic acid (CID 126796324) is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]prop-2-yn-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]prop-2-yn-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]prop-2-yn-1-one;2,2,2-trifluoroacetic acid is C#CC(=O)N1C[C@H]2CNC[C@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]prop-2-yn-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is RDJSQBJNXDGMID-KVZVIFLMSA-N. The full InChI is InChI=1S/C9H12N2O.C2HF3O2/c1-2-9(12)11-5-7-3-10-4-8(7)6-11;3-2(4,5)1(6)7/h1,7-8,10H,3-6H2;(H,6,7)/t7-,8+;.
What are the key properties of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]prop-2-yn-1-one;2,2,2-trifluoroacetic acid?
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]prop-2-yn-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 278.23 g/mol, XLogP of -0.07, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]prop-2-yn-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 126796324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).