(3S,6S,8Z,10aR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid

C19H18N2O5 — CID 170172396

IUPAC(3S,6S,8Z,10aR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H]2C/C=C\C[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N21
InChIInChI=1S/C19H18N2O5/c22-16-12-6-2-3-7-13(12)17(23)21(16)14-8-4-1-5-11-9-10-15(19(25)26)20(11)18(14)24/h1-4,6-7,11,14-15H,5,8-10H2,(H,25,26)/b4-1-/t11-,14-,15-/m0/s1
InChIKeyRASVRGNVZHDLRG-BIAPJSJZSA-N
MW354.36 g/mol
LogP1.45
Rot. Bonds2

About (3S,6S,8Z,10aR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid

(3S,6S,8Z,10aR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid (PubChem CID 170172396) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is (3S,6S,8Z,10aR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6S,8Z,10aR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid
PubChem CID170172396
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name(3S,6S,8Z,10aR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H]2C/C=C\C[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N21
InChIInChI=1S/C19H18N2O5/c22-16-12-6-2-3-7-13(12)17(23)21(16)14-8-4-1-5-11-9-10-15(19(25)26)20(11)18(14)24/h1-4,6-7,11,14-15H,5,8-10H2,(H,25,26)/b4-1-/t11-,14-,15-/m0/s1
InChIKeyRASVRGNVZHDLRG-BIAPJSJZSA-N
XLogP1.45
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,8Z,10aR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid?
The IUPAC name of (3S,6S,8Z,10aR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid (CID 170172396) is (3S,6S,8Z,10aR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid.
What is the SMILES notation for (3S,6S,8Z,10aR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid?
The canonical SMILES for (3S,6S,8Z,10aR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid is O=C(O)[C@@H]1CC[C@@H]2C/C=C\C[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N21.
What is the InChIKey of (3S,6S,8Z,10aR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid?
The InChIKey is RASVRGNVZHDLRG-BIAPJSJZSA-N. The full InChI is InChI=1S/C19H18N2O5/c22-16-12-6-2-3-7-13(12)17(23)21(16)14-8-4-1-5-11-9-10-15(19(25)26)20(11)18(14)24/h1-4,6-7,11,14-15H,5,8-10H2,(H,25,26)/b4-1-/t11-,14-,15-/m0/s1.
What are the key properties of (3S,6S,8Z,10aR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid?
(3S,6S,8Z,10aR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid has a molecular weight of 354.36 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,8Z,10aR)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid is sourced from PubChem (CID 170172396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).