butyl (2S)-2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate

C18H22F3NO3 — CID 152625616

IUPACbutyl (2S)-2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCCC[C@H]1C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H22F3NO3/c1-2-3-11-25-17(24)22-10-5-4-9-15(22)16(23)13-7-6-8-14(12-13)18(19,20)21/h6-8,12,15H,2-5,9-11H2,1H3/t15-/m0/s1
InChIKeyZCLJRNKLONIONQ-HNNXBMFYSA-N
MW357.37 g/mol
LogP4.68
Rot. Bonds5

About butyl (2S)-2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate

butyl (2S)-2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate (PubChem CID 152625616) has the molecular formula C18H22F3NO3 and a molecular weight of 357.37 g/mol. Its IUPAC name is butyl (2S)-2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl (2S)-2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
PubChem CID152625616
Molecular FormulaC18H22F3NO3
Molecular Weight357.37 g/mol
Exact Mass357.16
IUPAC Namebutyl (2S)-2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCCC[C@H]1C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H22F3NO3/c1-2-3-11-25-17(24)22-10-5-4-9-15(22)16(23)13-7-6-8-14(12-13)18(19,20)21/h6-8,12,15H,2-5,9-11H2,1H3/t15-/m0/s1
InChIKeyZCLJRNKLONIONQ-HNNXBMFYSA-N
XLogP4.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl (2S)-2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate 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

tert-butyl 2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
CID 91384795
octadecyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91737975
butyl (2S)-2-(4-octylbenzoyl)pyrrolidine-1-carboxylate
CID 162786126
(2R)-1-butoxycarbonylpiperidine-2-carboxylic acid
CID 70196600
1-[3-(trifluoromethyl)benzoyl]piperidine-2-carboxylic acid
CID 43079381
octadecyl 3-(trifluoromethyl)benzoate
CID 605694
1-O-butyl 2-O-tetradecyl piperidine-1,2-dicarboxylate
CID 91728540
(2S)-1-butoxycarbonylpyrrolidine-2-carboxylic acid
CID 10976836
ethyl 4-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate
CID 45177097
butyl 1-(3-fluorobenzoyl)pyrrolidine-2-carboxylate
CID 91711971
[2-(1-aminoethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119437119
tert-butyl (2S)-2-(3-ethylbenzoyl)pyrrolidine-1-carboxylate
CID 58580939

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate?
The IUPAC name of butyl (2S)-2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate (CID 152625616) is butyl (2S)-2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate.
What is the SMILES notation for butyl (2S)-2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate?
The canonical SMILES for butyl (2S)-2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate is CCCCOC(=O)N1CCCC[C@H]1C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of butyl (2S)-2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate?
The InChIKey is ZCLJRNKLONIONQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22F3NO3/c1-2-3-11-25-17(24)22-10-5-4-9-15(22)16(23)13-7-6-8-14(12-13)18(19,20)21/h6-8,12,15H,2-5,9-11H2,1H3/t15-/m0/s1.
What are the key properties of butyl (2S)-2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate?
butyl (2S)-2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate has a molecular weight of 357.37 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate is sourced from PubChem (CID 152625616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).