1-[(2S,4R)-4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl]-2-hexylnonan-1-one

C34H66FNO — CID 137409521

IUPAC1-[(2S,4R)-4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl]-2-hexylnonan-1-one
SMILESCCCCCCCC(CCCCCC)C(=O)[C@@H]1C[C@@H](F)CN1C(CCCCCCC)CCCCCCC
InChIInChI=1S/C34H66FNO/c1-5-9-13-17-21-25-30(24-20-16-12-8-4)34(37)33-28-31(35)29-36(33)32(26-22-18-14-10-6-2)27-23-19-15-11-7-3/h30-33H,5-29H2,1-4H3/t30?,31-,33+/m1/s1
InChIKeyQQARKOIFPCWJEN-VETKDQRESA-N
MW523.91 g/mol
LogP11.00
Rot. Bonds26

About 1-[(2S,4R)-4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl]-2-hexylnonan-1-one

1-[(2S,4R)-4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl]-2-hexylnonan-1-one (PubChem CID 137409521) has the molecular formula C34H66FNO and a molecular weight of 523.91 g/mol. Its IUPAC name is 1-[(2S,4R)-4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl]-2-hexylnonan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl]-2-hexylnonan-1-one
PubChem CID137409521
Molecular FormulaC34H66FNO
Molecular Weight523.91 g/mol
Exact Mass523.51
IUPAC Name1-[(2S,4R)-4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl]-2-hexylnonan-1-one
SMILESCCCCCCCC(CCCCCC)C(=O)[C@@H]1C[C@@H](F)CN1C(CCCCCCC)CCCCCCC
InChIInChI=1S/C34H66FNO/c1-5-9-13-17-21-25-30(24-20-16-12-8-4)34(37)33-28-31(35)29-36(33)32(26-22-18-14-10-6-2)27-23-19-15-11-7-3/h30-33H,5-29H2,1-4H3/t30?,31-,33+/m1/s1
InChIKeyQQARKOIFPCWJEN-VETKDQRESA-N
XLogP11.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.91
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(2S,4R)-4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl]-2-hexylnonan-1-one with MolForge

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Related Compounds

1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]-2-methylpropan-1-one
CID 59668708
1-(4-Fluoro-1-methylpyrrolidin-2-yl)-2-methylpropan-1-one
CID 72352942
5-(4-Ethyl-1-methylpyrrolidin-2-yl)-1,1,1-trifluoro-3,4-dimethylpentan-2-one
CID 90809670
2-methyl-1-[(2S,5R)-1-propan-2-yl-5-(trifluoromethyl)pyrrolidin-2-yl]propan-1-one
CID 122532887
1-[(2S,4R,5S)-4-fluoro-5-methyl-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one
CID 122532889
1-[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one
CID 122532928
1-[(2S,4R)-4-fluoro-4-methyl-1-propan-2-ylpyrrolidin-2-yl]-2-methylpropan-1-one
CID 122532929
1-[1-Tert-butyl-4-(1-fluoroethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one
CID 126639440
1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2-pentyloctan-1-one
CID 129068031
1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2-hexylnonan-1-one
CID 129068034
1-[(2S)-4-fluoro-1-methylpyrrolidin-2-yl]-2-methylpropan-1-one
CID 129213480
1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]-2-methylpentan-1-one
CID 130410184

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl]-2-hexylnonan-1-one?
The IUPAC name of 1-[(2S,4R)-4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl]-2-hexylnonan-1-one (CID 137409521) is 1-[(2S,4R)-4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl]-2-hexylnonan-1-one.
What is the SMILES notation for 1-[(2S,4R)-4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl]-2-hexylnonan-1-one?
The canonical SMILES for 1-[(2S,4R)-4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl]-2-hexylnonan-1-one is CCCCCCCC(CCCCCC)C(=O)[C@@H]1C[C@@H](F)CN1C(CCCCCCC)CCCCCCC.
What is the InChIKey of 1-[(2S,4R)-4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl]-2-hexylnonan-1-one?
The InChIKey is QQARKOIFPCWJEN-VETKDQRESA-N. The full InChI is InChI=1S/C34H66FNO/c1-5-9-13-17-21-25-30(24-20-16-12-8-4)34(37)33-28-31(35)29-36(33)32(26-22-18-14-10-6-2)27-23-19-15-11-7-3/h30-33H,5-29H2,1-4H3/t30?,31-,33+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl]-2-hexylnonan-1-one?
1-[(2S,4R)-4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl]-2-hexylnonan-1-one has a molecular weight of 523.91 g/mol, XLogP of 11.00, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl]-2-hexylnonan-1-one is sourced from PubChem (CID 137409521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).