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

C34H66FNO — CID 137409519

IUPAC1-[(2S,4R)-4-fluoro-4-methyl-1-pentadecan-8-ylpyrrolidin-2-yl]-2-hexyloctan-1-one
SMILESCCCCCCCC(CCCCCCC)N1C[C@](C)(F)C[C@H]1C(=O)C(CCCCCC)CCCCCC
InChIInChI=1S/C34H66FNO/c1-6-10-14-18-22-26-31(27-23-19-15-11-7-2)36-29-34(5,35)28-32(36)33(37)30(24-20-16-12-8-3)25-21-17-13-9-4/h30-32H,6-29H2,1-5H3/t32-,34+/m0/s1
InChIKeyOQZUPTSUZKITHZ-UZNNEEJFSA-N
MW523.91 g/mol
LogP11.00
Rot. Bonds25

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

1-[(2S,4R)-4-fluoro-4-methyl-1-pentadecan-8-ylpyrrolidin-2-yl]-2-hexyloctan-1-one (PubChem CID 137409519) has the molecular formula C34H66FNO and a molecular weight of 523.91 g/mol. Its IUPAC name is 1-[(2S,4R)-4-fluoro-4-methyl-1-pentadecan-8-ylpyrrolidin-2-yl]-2-hexyloctan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-4-fluoro-4-methyl-1-pentadecan-8-ylpyrrolidin-2-yl]-2-hexyloctan-1-one
PubChem CID137409519
Molecular FormulaC34H66FNO
Molecular Weight523.91 g/mol
Exact Mass523.51
IUPAC Name1-[(2S,4R)-4-fluoro-4-methyl-1-pentadecan-8-ylpyrrolidin-2-yl]-2-hexyloctan-1-one
SMILESCCCCCCCC(CCCCCCC)N1C[C@](C)(F)C[C@H]1C(=O)C(CCCCCC)CCCCCC
InChIInChI=1S/C34H66FNO/c1-6-10-14-18-22-26-31(27-23-19-15-11-7-2)36-29-34(5,35)28-32(36)33(37)30(24-20-16-12-8-3)25-21-17-13-9-4/h30-32H,6-29H2,1-5H3/t32-,34+/m0/s1
InChIKeyOQZUPTSUZKITHZ-UZNNEEJFSA-N
XLogP11.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-fluoro-4-methyl-1-pentadecan-8-ylpyrrolidin-2-yl]-2-hexyloctan-1-one?
The IUPAC name of 1-[(2S,4R)-4-fluoro-4-methyl-1-pentadecan-8-ylpyrrolidin-2-yl]-2-hexyloctan-1-one (CID 137409519) is 1-[(2S,4R)-4-fluoro-4-methyl-1-pentadecan-8-ylpyrrolidin-2-yl]-2-hexyloctan-1-one.
What is the SMILES notation for 1-[(2S,4R)-4-fluoro-4-methyl-1-pentadecan-8-ylpyrrolidin-2-yl]-2-hexyloctan-1-one?
The canonical SMILES for 1-[(2S,4R)-4-fluoro-4-methyl-1-pentadecan-8-ylpyrrolidin-2-yl]-2-hexyloctan-1-one is CCCCCCCC(CCCCCCC)N1C[C@](C)(F)C[C@H]1C(=O)C(CCCCCC)CCCCCC.
What is the InChIKey of 1-[(2S,4R)-4-fluoro-4-methyl-1-pentadecan-8-ylpyrrolidin-2-yl]-2-hexyloctan-1-one?
The InChIKey is OQZUPTSUZKITHZ-UZNNEEJFSA-N. The full InChI is InChI=1S/C34H66FNO/c1-6-10-14-18-22-26-31(27-23-19-15-11-7-2)36-29-34(5,35)28-32(36)33(37)30(24-20-16-12-8-3)25-21-17-13-9-4/h30-32H,6-29H2,1-5H3/t32-,34+/m0/s1.
What are the key properties of 1-[(2S,4R)-4-fluoro-4-methyl-1-pentadecan-8-ylpyrrolidin-2-yl]-2-hexyloctan-1-one?
1-[(2S,4R)-4-fluoro-4-methyl-1-pentadecan-8-ylpyrrolidin-2-yl]-2-hexyloctan-1-one has a molecular weight of 523.91 g/mol, XLogP of 11.00, 25 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-4-methyl-1-pentadecan-8-ylpyrrolidin-2-yl]-2-hexyloctan-1-one is sourced from PubChem (CID 137409519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).