benzyl 4-acetamido-4-methyl-2-(trifluoromethyl)piperidine-1-carboxylate

C17H21F3N2O3 — CID 178143328

IUPACbenzyl 4-acetamido-4-methyl-2-(trifluoromethyl)piperidine-1-carboxylate
SMILESCC(=O)NC1(C)CCN(C(=O)OCc2ccccc2)C(C(F)(F)F)C1
InChIInChI=1S/C17H21F3N2O3/c1-12(23)21-16(2)8-9-22(14(10-16)17(18,19)20)15(24)25-11-13-6-4-3-5-7-13/h3-7,14H,8-11H2,1-2H3,(H,21,23)
InChIKeyGGLVYDIKLJRYAL-UHFFFAOYSA-N
MW358.36 g/mol
LogP3.24
Rot. Bonds3

About benzyl 4-acetamido-4-methyl-2-(trifluoromethyl)piperidine-1-carboxylate

benzyl 4-acetamido-4-methyl-2-(trifluoromethyl)piperidine-1-carboxylate (PubChem CID 178143328) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is benzyl 4-acetamido-4-methyl-2-(trifluoromethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-acetamido-4-methyl-2-(trifluoromethyl)piperidine-1-carboxylate
PubChem CID178143328
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Namebenzyl 4-acetamido-4-methyl-2-(trifluoromethyl)piperidine-1-carboxylate
SMILESCC(=O)NC1(C)CCN(C(=O)OCc2ccccc2)C(C(F)(F)F)C1
InChIInChI=1S/C17H21F3N2O3/c1-12(23)21-16(2)8-9-22(14(10-16)17(18,19)20)15(24)25-11-13-6-4-3-5-7-13/h3-7,14H,8-11H2,1-2H3,(H,21,23)
InChIKeyGGLVYDIKLJRYAL-UHFFFAOYSA-N
XLogP3.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl 4-acetamido-4-methyl-2-(trifluoromethyl)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

benzyl 2-(trifluoromethyl)azepane-1-carboxylate
CID 72545628
benzyl 2-(trifluoromethyl)-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 11438008
benzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 59273049
benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate
CID 59273087
2-[1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-4-yl]acetic acid
CID 155895049
benzyl (2S,4R)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
CID 174161379
8-O-benzyl 7-O-methyl 1,4-dioxa-8-azaspiro[4.5]decane-7,8-dicarboxylate
CID 15123244
benzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate
CID 130458741
benzyl 2-tert-butylpiperazine-1-carboxylate
CID 158296243
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
benzyl 2-(2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylate
CID 135014037
1-O-benzyl 2-O-methyl 3-oxo-5-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 162782371

Frequently Asked Questions

What is the IUPAC name of benzyl 4-acetamido-4-methyl-2-(trifluoromethyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-acetamido-4-methyl-2-(trifluoromethyl)piperidine-1-carboxylate (CID 178143328) is benzyl 4-acetamido-4-methyl-2-(trifluoromethyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-acetamido-4-methyl-2-(trifluoromethyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-acetamido-4-methyl-2-(trifluoromethyl)piperidine-1-carboxylate is CC(=O)NC1(C)CCN(C(=O)OCc2ccccc2)C(C(F)(F)F)C1.
What is the InChIKey of benzyl 4-acetamido-4-methyl-2-(trifluoromethyl)piperidine-1-carboxylate?
The InChIKey is GGLVYDIKLJRYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c1-12(23)21-16(2)8-9-22(14(10-16)17(18,19)20)15(24)25-11-13-6-4-3-5-7-13/h3-7,14H,8-11H2,1-2H3,(H,21,23).
What are the key properties of benzyl 4-acetamido-4-methyl-2-(trifluoromethyl)piperidine-1-carboxylate?
benzyl 4-acetamido-4-methyl-2-(trifluoromethyl)piperidine-1-carboxylate has a molecular weight of 358.36 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-acetamido-4-methyl-2-(trifluoromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 178143328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).