1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-pentyloctan-1-one

C17H32FNO — CID 129068031

IUPAC1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-pentyloctan-1-one
SMILESCCCCCCC(CCCCC)C(=O)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C17H32FNO/c1-3-5-7-9-11-14(10-8-6-4-2)17(20)16-12-15(18)13-19-16/h14-16,19H,3-13H2,1-2H3/t14?,15-,16+/m1/s1
InChIKeyQEHZRRPIFHDLGO-JAIYHHTPSA-N
MW285.45 g/mol
LogP4.42
Rot. Bonds11

About 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-pentyloctan-1-one

1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-pentyloctan-1-one (PubChem CID 129068031) has the molecular formula C17H32FNO and a molecular weight of 285.45 g/mol. Its IUPAC name is 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-pentyloctan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-pentyloctan-1-one
PubChem CID129068031
Molecular FormulaC17H32FNO
Molecular Weight285.45 g/mol
Exact Mass285.25
IUPAC Name1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-pentyloctan-1-one
SMILESCCCCCCC(CCCCC)C(=O)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C17H32FNO/c1-3-5-7-9-11-14(10-8-6-4-2)17(20)16-12-15(18)13-19-16/h14-16,19H,3-13H2,1-2H3/t14?,15-,16+/m1/s1
InChIKeyQEHZRRPIFHDLGO-JAIYHHTPSA-N
XLogP4.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.45
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-pentyloctan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one
CID 59470738
1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one
CID 59470886
1-(4,4-Difluoropyrrolidin-2-yl)-2-methylpropan-1-one
CID 59581067
1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-methylpropan-1-one
CID 59668715
1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-methylpropan-1-one
CID 59668879
1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-methylpropan-1-one
CID 59668915
1-[(2S)-4-fluoro-4-methylpyrrolidin-2-yl]propan-1-one
CID 68044448
1-[(2S)-4-fluoro-4-methylpyrrolidin-2-yl]-2-methylpropan-1-one
CID 68044509
1-(4-Fluoropyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 72294827
1-(4-Fluoropyrrolidin-2-yl)-2-methylpropan-1-one
CID 72352946
1-(4-Fluoro-4-methylpyrrolidin-2-yl)propan-1-one
CID 77400022
1-(4-Fluoro-4-methylpyrrolidin-2-yl)-2-methylpropan-1-one
CID 77400044

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-pentyloctan-1-one?
The IUPAC name of 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-pentyloctan-1-one (CID 129068031) is 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-pentyloctan-1-one.
What is the SMILES notation for 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-pentyloctan-1-one?
The canonical SMILES for 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-pentyloctan-1-one is CCCCCCC(CCCCC)C(=O)[C@@H]1C[C@@H](F)CN1.
What is the InChIKey of 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-pentyloctan-1-one?
The InChIKey is QEHZRRPIFHDLGO-JAIYHHTPSA-N. The full InChI is InChI=1S/C17H32FNO/c1-3-5-7-9-11-14(10-8-6-4-2)17(20)16-12-15(18)13-19-16/h14-16,19H,3-13H2,1-2H3/t14?,15-,16+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-pentyloctan-1-one?
1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-pentyloctan-1-one has a molecular weight of 285.45 g/mol, XLogP of 4.42, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-pentyloctan-1-one is sourced from PubChem (CID 129068031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).