2-butyl-1-[(2S,5R)-1-pentadecan-8-yl-5-(trifluoromethyl)pyrrolidin-2-yl]nonan-1-one

C33H62F3NO — CID 137409450

IUPAC2-butyl-1-[(2S,5R)-1-pentadecan-8-yl-5-(trifluoromethyl)pyrrolidin-2-yl]nonan-1-one
SMILESCCCCCCCC(CCCC)C(=O)[C@@H]1CC[C@H](C(F)(F)F)N1C(CCCCCCC)CCCCCCC
InChIInChI=1S/C33H62F3NO/c1-5-9-13-16-19-23-28(22-12-8-4)32(38)30-26-27-31(33(34,35)36)37(30)29(24-20-17-14-10-6-2)25-21-18-15-11-7-3/h28-31H,5-27H2,1-4H3/t28?,30-,31+/m0/s1
InChIKeyNWVZMTMPACEKJL-WTZZRBGHSA-N
MW545.86 g/mol
LogP11.21
Rot. Bonds24

About 2-butyl-1-[(2S,5R)-1-pentadecan-8-yl-5-(trifluoromethyl)pyrrolidin-2-yl]nonan-1-one

2-butyl-1-[(2S,5R)-1-pentadecan-8-yl-5-(trifluoromethyl)pyrrolidin-2-yl]nonan-1-one (PubChem CID 137409450) has the molecular formula C33H62F3NO and a molecular weight of 545.86 g/mol. Its IUPAC name is 2-butyl-1-[(2S,5R)-1-pentadecan-8-yl-5-(trifluoromethyl)pyrrolidin-2-yl]nonan-1-one.

Molecular Properties

Compound Name2-butyl-1-[(2S,5R)-1-pentadecan-8-yl-5-(trifluoromethyl)pyrrolidin-2-yl]nonan-1-one
PubChem CID137409450
Molecular FormulaC33H62F3NO
Molecular Weight545.86 g/mol
Exact Mass545.48
IUPAC Name2-butyl-1-[(2S,5R)-1-pentadecan-8-yl-5-(trifluoromethyl)pyrrolidin-2-yl]nonan-1-one
SMILESCCCCCCCC(CCCC)C(=O)[C@@H]1CC[C@H](C(F)(F)F)N1C(CCCCCCC)CCCCCCC
InChIInChI=1S/C33H62F3NO/c1-5-9-13-16-19-23-28(22-12-8-4)32(38)30-26-27-31(33(34,35)36)37(30)29(24-20-17-14-10-6-2)25-21-18-15-11-7-3/h28-31H,5-27H2,1-4H3/t28?,30-,31+/m0/s1
InChIKeyNWVZMTMPACEKJL-WTZZRBGHSA-N
XLogP11.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.86
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-butyl-1-[(2S,5R)-1-pentadecan-8-yl-5-(trifluoromethyl)pyrrolidin-2-yl]nonan-1-one with MolForge

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Related Compounds

1-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]-2-methylpropan-1-one
CID 89692017
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-methylpyrrolidin-2-yl]-2-methylpentan-1-one
CID 130410184
1-[(2S)-4,4-difluoropyrrolidin-2-yl]-2-pentylnonan-1-one
CID 130436568
2,2-dimethyl-1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]butan-1-one
CID 130457177
1-(4-Fluoro-1-pentadecan-8-ylpyrrolidin-2-yl)-2-pentyloctan-1-one
CID 137409449
1-[(1S,2S,5R)-6,6-difluoro-3-pentadecan-8-yl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hexylnonan-1-one
CID 137409478
1-(4-Fluoro-1-pentadecan-8-ylpyrrolidin-2-yl)-2-methyloctan-1-one
CID 137409480
1-[(2S,4R)-4-fluoro-4-methyl-1-pentadecan-8-ylpyrrolidin-2-yl]-2-hexyloctan-1-one
CID 137409519
1-[(2S,4R)-4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl]-2-hexylnonan-1-one
CID 137409521

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[(2S,5R)-1-pentadecan-8-yl-5-(trifluoromethyl)pyrrolidin-2-yl]nonan-1-one?
The IUPAC name of 2-butyl-1-[(2S,5R)-1-pentadecan-8-yl-5-(trifluoromethyl)pyrrolidin-2-yl]nonan-1-one (CID 137409450) is 2-butyl-1-[(2S,5R)-1-pentadecan-8-yl-5-(trifluoromethyl)pyrrolidin-2-yl]nonan-1-one.
What is the SMILES notation for 2-butyl-1-[(2S,5R)-1-pentadecan-8-yl-5-(trifluoromethyl)pyrrolidin-2-yl]nonan-1-one?
The canonical SMILES for 2-butyl-1-[(2S,5R)-1-pentadecan-8-yl-5-(trifluoromethyl)pyrrolidin-2-yl]nonan-1-one is CCCCCCCC(CCCC)C(=O)[C@@H]1CC[C@H](C(F)(F)F)N1C(CCCCCCC)CCCCCCC.
What is the InChIKey of 2-butyl-1-[(2S,5R)-1-pentadecan-8-yl-5-(trifluoromethyl)pyrrolidin-2-yl]nonan-1-one?
The InChIKey is NWVZMTMPACEKJL-WTZZRBGHSA-N. The full InChI is InChI=1S/C33H62F3NO/c1-5-9-13-16-19-23-28(22-12-8-4)32(38)30-26-27-31(33(34,35)36)37(30)29(24-20-17-14-10-6-2)25-21-18-15-11-7-3/h28-31H,5-27H2,1-4H3/t28?,30-,31+/m0/s1.
What are the key properties of 2-butyl-1-[(2S,5R)-1-pentadecan-8-yl-5-(trifluoromethyl)pyrrolidin-2-yl]nonan-1-one?
2-butyl-1-[(2S,5R)-1-pentadecan-8-yl-5-(trifluoromethyl)pyrrolidin-2-yl]nonan-1-one has a molecular weight of 545.86 g/mol, XLogP of 11.21, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[(2S,5R)-1-pentadecan-8-yl-5-(trifluoromethyl)pyrrolidin-2-yl]nonan-1-one is sourced from PubChem (CID 137409450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).