(3S,6S,10aS)-6-(2-fluoro-N-oxaldehydoylanilino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid

C19H19FN2O5 — CID 173186918

IUPAC(3S,6S,10aS)-6-(2-fluoro-N-oxaldehydoylanilino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid
SMILESO=CC(=O)N(c1ccccc1F)[C@H]1CC=CC[C@@H]2CC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C19H19FN2O5/c20-13-6-2-4-7-14(13)22(17(24)11-23)15-8-3-1-5-12-9-10-16(19(26)27)21(12)18(15)25/h1-4,6-7,11-12,15-16H,5,8-10H2,(H,26,27)/t12-,15+,16+/m1/s1
InChIKeyURMFWGQIEHHRPP-KCXAZCMYSA-N
MW374.37 g/mol
LogP1.52
Rot. Bonds4

About (3S,6S,10aS)-6-(2-fluoro-N-oxaldehydoylanilino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid

(3S,6S,10aS)-6-(2-fluoro-N-oxaldehydoylanilino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid (PubChem CID 173186918) has the molecular formula C19H19FN2O5 and a molecular weight of 374.37 g/mol. Its IUPAC name is (3S,6S,10aS)-6-(2-fluoro-N-oxaldehydoylanilino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6S,10aS)-6-(2-fluoro-N-oxaldehydoylanilino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid
PubChem CID173186918
Molecular FormulaC19H19FN2O5
Molecular Weight374.37 g/mol
Exact Mass374.13
IUPAC Name(3S,6S,10aS)-6-(2-fluoro-N-oxaldehydoylanilino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid
SMILESO=CC(=O)N(c1ccccc1F)[C@H]1CC=CC[C@@H]2CC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C19H19FN2O5/c20-13-6-2-4-7-14(13)22(17(24)11-23)15-8-3-1-5-12-9-10-16(19(26)27)21(12)18(15)25/h1-4,6-7,11-12,15-16H,5,8-10H2,(H,26,27)/t12-,15+,16+/m1/s1
InChIKeyURMFWGQIEHHRPP-KCXAZCMYSA-N
XLogP1.52
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,10aS)-6-(2-fluoro-N-oxaldehydoylanilino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid?
The IUPAC name of (3S,6S,10aS)-6-(2-fluoro-N-oxaldehydoylanilino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid (CID 173186918) is (3S,6S,10aS)-6-(2-fluoro-N-oxaldehydoylanilino)-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,10aS)-6-(2-fluoro-N-oxaldehydoylanilino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid?
The canonical SMILES for (3S,6S,10aS)-6-(2-fluoro-N-oxaldehydoylanilino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid is O=CC(=O)N(c1ccccc1F)[C@H]1CC=CC[C@@H]2CC[C@@H](C(=O)O)N2C1=O.
What is the InChIKey of (3S,6S,10aS)-6-(2-fluoro-N-oxaldehydoylanilino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid?
The InChIKey is URMFWGQIEHHRPP-KCXAZCMYSA-N. The full InChI is InChI=1S/C19H19FN2O5/c20-13-6-2-4-7-14(13)22(17(24)11-23)15-8-3-1-5-12-9-10-16(19(26)27)21(12)18(15)25/h1-4,6-7,11-12,15-16H,5,8-10H2,(H,26,27)/t12-,15+,16+/m1/s1.
What are the key properties of (3S,6S,10aS)-6-(2-fluoro-N-oxaldehydoylanilino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid?
(3S,6S,10aS)-6-(2-fluoro-N-oxaldehydoylanilino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid has a molecular weight of 374.37 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,10aS)-6-(2-fluoro-N-oxaldehydoylanilino)-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylic acid is sourced from PubChem (CID 173186918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).