octadecyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate

C31H48F3NO3 — CID 91737975

IUPACoctadecyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H48F3NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-38-30(37)28-22-19-23-35(28)29(36)26-20-18-21-27(25-26)31(32,33)34/h18,20-21,25,28H,2-17,19,22-24H2,1H3
InChIKeyVRGPLSSESVJRDB-UHFFFAOYSA-N
MW539.72 g/mol
LogP9.11
Rot. Bonds19

About octadecyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate

octadecyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate (PubChem CID 91737975) has the molecular formula C31H48F3NO3 and a molecular weight of 539.72 g/mol. Its IUPAC name is octadecyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameoctadecyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
PubChem CID91737975
Molecular FormulaC31H48F3NO3
Molecular Weight539.72 g/mol
Exact Mass539.36
IUPAC Nameoctadecyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C31H48F3NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-38-30(37)28-22-19-23-35(28)29(36)26-20-18-21-27(25-26)31(32,33)34/h18,20-21,25,28H,2-17,19,22-24H2,1H3
InChIKeyVRGPLSSESVJRDB-UHFFFAOYSA-N
XLogP9.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.72
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexadecyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739313
decyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739308
nonyl 1-(3-methylbenzoyl)pyrrolidine-2-carboxylate
CID 91710725
decyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739319
hexadecyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739301
pentadecyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739323
butyl 1-(3-fluorobenzoyl)pyrrolidine-2-carboxylate
CID 91711971
tetradecyl 1-[5-fluoro-2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739342
butyl (2S)-2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
CID 152625616
hexyl 1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxylate
CID 91722290
octadecyl 3-(trifluoromethyl)benzoate
CID 605694
heptyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 91716545

Frequently Asked Questions

What is the IUPAC name of octadecyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate?
The IUPAC name of octadecyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate (CID 91737975) is octadecyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for octadecyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for octadecyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate is CCCCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of octadecyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate?
The InChIKey is VRGPLSSESVJRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48F3NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-38-30(37)28-22-19-23-35(28)29(36)26-20-18-21-27(25-26)31(32,33)34/h18,20-21,25,28H,2-17,19,22-24H2,1H3.
What are the key properties of octadecyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate?
octadecyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate has a molecular weight of 539.72 g/mol, XLogP of 9.11, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 91737975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).