(3S,6R,10R)-8-[(E)-[1-(3-nitrophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid

C22H19F3N4O8 — CID 70215949

IUPAC(3S,6R,10R)-8-[(E)-[1-(3-nitrophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1=C(/C=C2\CCN(c3cccc([N+](=O)[O-])c3)C2=O)C[C@@H]2CN[C@@H]3C(=O)N1[C@H]23
InChIInChI=1S/C20H18N4O6.C2HF3O2/c25-18-10(4-5-22(18)13-2-1-3-14(8-13)24(29)30)6-11-7-12-9-21-15-16(12)23(19(15)26)17(11)20(27)28;3-2(4,5)1(6)7/h1-3,6,8,12,15-16,21H,4-5,7,9H2,(H,27,28);(H,6,7)/b10-6+;/t12-,15+,16-;/m1./s1
InChIKeyHMAJAQRPQAQANJ-CLZQRAPGSA-N
MW524.41 g/mol
LogP1.43
Rot. Bonds4

About (3S,6R,10R)-8-[(E)-[1-(3-nitrophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid

(3S,6R,10R)-8-[(E)-[1-(3-nitrophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 70215949) has the molecular formula C22H19F3N4O8 and a molecular weight of 524.41 g/mol. Its IUPAC name is (3S,6R,10R)-8-[(E)-[1-(3-nitrophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,6R,10R)-8-[(E)-[1-(3-nitrophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID70215949
Molecular FormulaC22H19F3N4O8
Molecular Weight524.41 g/mol
Exact Mass524.12
IUPAC Name(3S,6R,10R)-8-[(E)-[1-(3-nitrophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1=C(/C=C2\CCN(c3cccc([N+](=O)[O-])c3)C2=O)C[C@@H]2CN[C@@H]3C(=O)N1[C@H]23
InChIInChI=1S/C20H18N4O6.C2HF3O2/c25-18-10(4-5-22(18)13-2-1-3-14(8-13)24(29)30)6-11-7-12-9-21-15-16(12)23(19(15)26)17(11)20(27)28;3-2(4,5)1(6)7/h1-3,6,8,12,15-16,21H,4-5,7,9H2,(H,27,28);(H,6,7)/b10-6+;/t12-,15+,16-;/m1./s1
InChIKeyHMAJAQRPQAQANJ-CLZQRAPGSA-N
XLogP1.43
TPSA170.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.41
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,10R)-8-[(E)-[1-(3-nitrophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,6R,10R)-8-[(E)-[1-(3-nitrophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid (CID 70215949) is (3S,6R,10R)-8-[(E)-[1-(3-nitrophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,6R,10R)-8-[(E)-[1-(3-nitrophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,6R,10R)-8-[(E)-[1-(3-nitrophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C1=C(/C=C2\CCN(c3cccc([N+](=O)[O-])c3)C2=O)C[C@@H]2CN[C@@H]3C(=O)N1[C@H]23.
What is the InChIKey of (3S,6R,10R)-8-[(E)-[1-(3-nitrophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is HMAJAQRPQAQANJ-CLZQRAPGSA-N. The full InChI is InChI=1S/C20H18N4O6.C2HF3O2/c25-18-10(4-5-22(18)13-2-1-3-14(8-13)24(29)30)6-11-7-12-9-21-15-16(12)23(19(15)26)17(11)20(27)28;3-2(4,5)1(6)7/h1-3,6,8,12,15-16,21H,4-5,7,9H2,(H,27,28);(H,6,7)/b10-6+;/t12-,15+,16-;/m1./s1.
What are the key properties of (3S,6R,10R)-8-[(E)-[1-(3-nitrophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid?
(3S,6R,10R)-8-[(E)-[1-(3-nitrophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 524.41 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,10R)-8-[(E)-[1-(3-nitrophenyl)-2-oxopyrrolidin-3-ylidene]methyl]-2-oxo-1,4-diazatricyclo[4.3.1.03,10]dec-8-ene-9-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70215949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).