1-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(4-fluorophenyl)ethanone

C14H17FN2O — CID 97377167

IUPAC1-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1C[C@H]2CCN[C@H]2C1
InChIInChI=1S/C14H17FN2O/c15-12-3-1-10(2-4-12)7-14(18)17-8-11-5-6-16-13(11)9-17/h1-4,11,13,16H,5-9H2/t11-,13+/m1/s1
InChIKeyYIZBTJMPUURJPL-YPMHNXCESA-N
MW248.30 g/mol
LogP1.19
Rot. Bonds2

About 1-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(4-fluorophenyl)ethanone

1-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 97377167) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 1-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(4-fluorophenyl)ethanone
PubChem CID97377167
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name1-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1C[C@H]2CCN[C@H]2C1
InChIInChI=1S/C14H17FN2O/c15-12-3-1-10(2-4-12)7-14(18)17-8-11-5-6-16-13(11)9-17/h1-4,11,13,16H,5-9H2/t11-,13+/m1/s1
InChIKeyYIZBTJMPUURJPL-YPMHNXCESA-N
XLogP1.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(4-fluorophenyl)ethanone 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 1-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(4-fluorophenyl)ethanone (CID 97377167) is 1-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(4-fluorophenyl)ethanone is O=C(Cc1ccc(F)cc1)N1C[C@H]2CCN[C@H]2C1.
What is the InChIKey of 1-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is YIZBTJMPUURJPL-YPMHNXCESA-N. The full InChI is InChI=1S/C14H17FN2O/c15-12-3-1-10(2-4-12)7-14(18)17-8-11-5-6-16-13(11)9-17/h1-4,11,13,16H,5-9H2/t11-,13+/m1/s1.
What are the key properties of 1-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(4-fluorophenyl)ethanone?
1-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 248.30 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 97377167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).