(1S,10R)-2-oxo-5-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid

C22H20F3N3O6 — CID 70218464

IUPAC(1S,10R)-2-oxo-5-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1=C(/C=C2\CCN(c3ccccc3)C2=O)C2CCN[C@@H]3C(=O)N1[C@H]23
InChIInChI=1S/C20H19N3O4.C2HF3O2/c24-18-11(7-9-22(18)12-4-2-1-3-5-12)10-14-13-6-8-21-15-16(13)23(19(15)25)17(14)20(26)27;3-2(4,5)1(6)7/h1-5,10,13,15-16,21H,6-9H2,(H,26,27);(H,6,7)/b11-10+;/t13?,15-,16+;/m0./s1
InChIKeyGIGFOIBVQFTMII-ZSLWSVDUSA-N
MW479.41 g/mol
LogP1.52
Rot. Bonds3

About (1S,10R)-2-oxo-5-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid

(1S,10R)-2-oxo-5-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 70218464) has the molecular formula C22H20F3N3O6 and a molecular weight of 479.41 g/mol. Its IUPAC name is (1S,10R)-2-oxo-5-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,10R)-2-oxo-5-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID70218464
Molecular FormulaC22H20F3N3O6
Molecular Weight479.41 g/mol
Exact Mass479.13
IUPAC Name(1S,10R)-2-oxo-5-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1=C(/C=C2\CCN(c3ccccc3)C2=O)C2CCN[C@@H]3C(=O)N1[C@H]23
InChIInChI=1S/C20H19N3O4.C2HF3O2/c24-18-11(7-9-22(18)12-4-2-1-3-5-12)10-14-13-6-8-21-15-16(13)23(19(15)25)17(14)20(26)27;3-2(4,5)1(6)7/h1-5,10,13,15-16,21H,6-9H2,(H,26,27);(H,6,7)/b11-10+;/t13?,15-,16+;/m0./s1
InChIKeyGIGFOIBVQFTMII-ZSLWSVDUSA-N
XLogP1.52
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,10R)-2-oxo-5-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10R)-2-oxo-5-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,10R)-2-oxo-5-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 70218464) is (1S,10R)-2-oxo-5-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,10R)-2-oxo-5-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,10R)-2-oxo-5-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C1=C(/C=C2\CCN(c3ccccc3)C2=O)C2CCN[C@@H]3C(=O)N1[C@H]23.
What is the InChIKey of (1S,10R)-2-oxo-5-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GIGFOIBVQFTMII-ZSLWSVDUSA-N. The full InChI is InChI=1S/C20H19N3O4.C2HF3O2/c24-18-11(7-9-22(18)12-4-2-1-3-5-12)10-14-13-6-8-21-15-16(13)23(19(15)25)17(14)20(26)27;3-2(4,5)1(6)7/h1-5,10,13,15-16,21H,6-9H2,(H,26,27);(H,6,7)/b11-10+;/t13?,15-,16+;/m0./s1.
What are the key properties of (1S,10R)-2-oxo-5-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid?
(1S,10R)-2-oxo-5-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 479.41 g/mol, XLogP of 1.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R)-2-oxo-5-[(E)-(2-oxo-1-phenylpyrrolidin-3-ylidene)methyl]-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70218464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).