(6S,7aS)-2-(3-aminopropyl)-6-fluoro-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one

C9H16FN3O — CID 176916773

IUPAC(6S,7aS)-2-(3-aminopropyl)-6-fluoro-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESNCCCN1C[C@@H]2C[C@H](F)CN2C1=O
InChIInChI=1S/C9H16FN3O/c10-7-4-8-6-12(3-1-2-11)9(14)13(8)5-7/h7-8H,1-6,11H2/t7-,8-/m0/s1
InChIKeyZYODQEBHFHDBBI-YUMQZZPRSA-N
MW201.24 g/mol
LogP0.18
Rot. Bonds3

About (6S,7aS)-2-(3-aminopropyl)-6-fluoro-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one

(6S,7aS)-2-(3-aminopropyl)-6-fluoro-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 176916773) has the molecular formula C9H16FN3O and a molecular weight of 201.24 g/mol. Its IUPAC name is (6S,7aS)-2-(3-aminopropyl)-6-fluoro-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

Compound Name(6S,7aS)-2-(3-aminopropyl)-6-fluoro-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
PubChem CID176916773
Molecular FormulaC9H16FN3O
Molecular Weight201.24 g/mol
Exact Mass201.13
IUPAC Name(6S,7aS)-2-(3-aminopropyl)-6-fluoro-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESNCCCN1C[C@@H]2C[C@H](F)CN2C1=O
InChIInChI=1S/C9H16FN3O/c10-7-4-8-6-12(3-1-2-11)9(14)13(8)5-7/h7-8H,1-6,11H2/t7-,8-/m0/s1
InChIKeyZYODQEBHFHDBBI-YUMQZZPRSA-N
XLogP0.18
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.24
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (6S,7aS)-2-(3-aminopropyl)-6-fluoro-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one 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 (6S,7aS)-2-(3-aminopropyl)-6-fluoro-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The IUPAC name of (6S,7aS)-2-(3-aminopropyl)-6-fluoro-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one (CID 176916773) is (6S,7aS)-2-(3-aminopropyl)-6-fluoro-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one.
What is the SMILES notation for (6S,7aS)-2-(3-aminopropyl)-6-fluoro-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The canonical SMILES for (6S,7aS)-2-(3-aminopropyl)-6-fluoro-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one is NCCCN1C[C@@H]2C[C@H](F)CN2C1=O.
What is the InChIKey of (6S,7aS)-2-(3-aminopropyl)-6-fluoro-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The InChIKey is ZYODQEBHFHDBBI-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H16FN3O/c10-7-4-8-6-12(3-1-2-11)9(14)13(8)5-7/h7-8H,1-6,11H2/t7-,8-/m0/s1.
What are the key properties of (6S,7aS)-2-(3-aminopropyl)-6-fluoro-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
(6S,7aS)-2-(3-aminopropyl)-6-fluoro-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one has a molecular weight of 201.24 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7aS)-2-(3-aminopropyl)-6-fluoro-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 176916773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).