[(3aS,4S,5R,6aR)-4-azido-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone

C13H15FN4OS — CID 165394866

IUPAC[(3aS,4S,5R,6aR)-4-azido-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2C[C@@H]3C[C@@H](F)[C@@H](N=[N+]=[N-])[C@@H]3C2)s1
InChIInChI=1S/C13H15FN4OS/c1-7-2-3-11(20-7)13(19)18-5-8-4-10(14)12(16-17-15)9(8)6-18/h2-3,8-10,12H,4-6H2,1H3/t8-,9+,10+,12-/m0/s1
InChIKeyXXKACOHUVJECHA-XNDJQWLSSA-N
MW294.36 g/mol
LogP3.17
Rot. Bonds2

About [(3aS,4S,5R,6aR)-4-azido-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone

[(3aS,4S,5R,6aR)-4-azido-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 165394866) has the molecular formula C13H15FN4OS and a molecular weight of 294.36 g/mol. Its IUPAC name is [(3aS,4S,5R,6aR)-4-azido-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3aS,4S,5R,6aR)-4-azido-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID165394866
Molecular FormulaC13H15FN4OS
Molecular Weight294.36 g/mol
Exact Mass294.10
IUPAC Name[(3aS,4S,5R,6aR)-4-azido-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2C[C@@H]3C[C@@H](F)[C@@H](N=[N+]=[N-])[C@@H]3C2)s1
InChIInChI=1S/C13H15FN4OS/c1-7-2-3-11(20-7)13(19)18-5-8-4-10(14)12(16-17-15)9(8)6-18/h2-3,8-10,12H,4-6H2,1H3/t8-,9+,10+,12-/m0/s1
InChIKeyXXKACOHUVJECHA-XNDJQWLSSA-N
XLogP3.17
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(3aS,4S,5R,6aR)-4-azido-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone 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 [(3aS,4S,5R,6aR)-4-azido-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [(3aS,4S,5R,6aR)-4-azido-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone (CID 165394866) is [(3aS,4S,5R,6aR)-4-azido-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(3aS,4S,5R,6aR)-4-azido-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [(3aS,4S,5R,6aR)-4-azido-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)N2C[C@@H]3C[C@@H](F)[C@@H](N=[N+]=[N-])[C@@H]3C2)s1.
What is the InChIKey of [(3aS,4S,5R,6aR)-4-azido-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is XXKACOHUVJECHA-XNDJQWLSSA-N. The full InChI is InChI=1S/C13H15FN4OS/c1-7-2-3-11(20-7)13(19)18-5-8-4-10(14)12(16-17-15)9(8)6-18/h2-3,8-10,12H,4-6H2,1H3/t8-,9+,10+,12-/m0/s1.
What are the key properties of [(3aS,4S,5R,6aR)-4-azido-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone?
[(3aS,4S,5R,6aR)-4-azido-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 294.36 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,5R,6aR)-4-azido-5-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 165394866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).