(5S,8S,10aR)-3-ethyl-5-(1-fluoroethylamino)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid

C14H24FN3O3 — CID 166764869

IUPAC(5S,8S,10aR)-3-ethyl-5-(1-fluoroethylamino)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid
SMILESCCN1CC[C@H]2CC[C@@H](C(=O)O)N2C(=O)[C@@H](NC(C)F)C1
InChIInChI=1S/C14H24FN3O3/c1-3-17-7-6-10-4-5-12(14(20)21)18(10)13(19)11(8-17)16-9(2)15/h9-12,16H,3-8H2,1-2H3,(H,20,21)/t9?,10-,11+,12+/m1/s1
InChIKeyMKUSAEHWORBPBD-WSWARRKISA-N
MW301.36 g/mol
LogP0.43
Rot. Bonds4

About (5S,8S,10aR)-3-ethyl-5-(1-fluoroethylamino)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid

(5S,8S,10aR)-3-ethyl-5-(1-fluoroethylamino)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid (PubChem CID 166764869) has the molecular formula C14H24FN3O3 and a molecular weight of 301.36 g/mol. Its IUPAC name is (5S,8S,10aR)-3-ethyl-5-(1-fluoroethylamino)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid.

Molecular Properties

Compound Name(5S,8S,10aR)-3-ethyl-5-(1-fluoroethylamino)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid
PubChem CID166764869
Molecular FormulaC14H24FN3O3
Molecular Weight301.36 g/mol
Exact Mass301.18
IUPAC Name(5S,8S,10aR)-3-ethyl-5-(1-fluoroethylamino)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid
SMILESCCN1CC[C@H]2CC[C@@H](C(=O)O)N2C(=O)[C@@H](NC(C)F)C1
InChIInChI=1S/C14H24FN3O3/c1-3-17-7-6-10-4-5-12(14(20)21)18(10)13(19)11(8-17)16-9(2)15/h9-12,16H,3-8H2,1-2H3,(H,20,21)/t9?,10-,11+,12+/m1/s1
InChIKeyMKUSAEHWORBPBD-WSWARRKISA-N
XLogP0.43
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (5S,8S,10aR)-3-ethyl-5-(1-fluoroethylamino)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S,8S,10aR)-3-ethyl-5-(1-fluoroethylamino)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid?
The IUPAC name of (5S,8S,10aR)-3-ethyl-5-(1-fluoroethylamino)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid (CID 166764869) is (5S,8S,10aR)-3-ethyl-5-(1-fluoroethylamino)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid.
What is the SMILES notation for (5S,8S,10aR)-3-ethyl-5-(1-fluoroethylamino)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid?
The canonical SMILES for (5S,8S,10aR)-3-ethyl-5-(1-fluoroethylamino)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid is CCN1CC[C@H]2CC[C@@H](C(=O)O)N2C(=O)[C@@H](NC(C)F)C1.
What is the InChIKey of (5S,8S,10aR)-3-ethyl-5-(1-fluoroethylamino)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid?
The InChIKey is MKUSAEHWORBPBD-WSWARRKISA-N. The full InChI is InChI=1S/C14H24FN3O3/c1-3-17-7-6-10-4-5-12(14(20)21)18(10)13(19)11(8-17)16-9(2)15/h9-12,16H,3-8H2,1-2H3,(H,20,21)/t9?,10-,11+,12+/m1/s1.
What are the key properties of (5S,8S,10aR)-3-ethyl-5-(1-fluoroethylamino)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid?
(5S,8S,10aR)-3-ethyl-5-(1-fluoroethylamino)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid has a molecular weight of 301.36 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,10aR)-3-ethyl-5-(1-fluoroethylamino)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid is sourced from PubChem (CID 166764869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).