ethyl 1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidine-4-carboxylate

C13H20F3NO3 — CID 90018229

IUPACethyl 1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)(C)C(F)(F)F)CC1
InChIInChI=1S/C13H20F3NO3/c1-4-20-10(18)9-5-7-17(8-6-9)11(19)12(2,3)13(14,15)16/h9H,4-8H2,1-3H3
InChIKeyDNXMVVKWUOPZGW-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.38
Rot. Bonds3

About ethyl 1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidine-4-carboxylate

ethyl 1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidine-4-carboxylate (PubChem CID 90018229) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is ethyl 1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidine-4-carboxylate
PubChem CID90018229
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Nameethyl 1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)(C)C(F)(F)F)CC1
InChIInChI=1S/C13H20F3NO3/c1-4-20-10(18)9-5-7-17(8-6-9)11(19)12(2,3)13(14,15)16/h9H,4-8H2,1-3H3
InChIKeyDNXMVVKWUOPZGW-UHFFFAOYSA-N
XLogP2.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidine-4-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

[1-(2-Fluoroethyl)piperidin-4-yl]methyl butanoate
CID 10105300
Ethyl 1-acetylpiperidine-4-carboxylate
CID 690430
Ethyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
CID 670003
4-Ethyl 1-methyl piperidine-1,4-dicarboxylate
CID 16641058
Butan-2-yl 1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylate
CID 601868
Methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 777600
1-[4-[(Acetyloxy)methyl]-4-fluoro-1-piperidinyl]ethanone
CID 126741612
Methyl 1-(3,3-dimethylbutanoyl)piperidine-4-carboxylate
CID 2903923
Isonipecotic acid, N-isobutoxycarbonyl-, ethyl ester
CID 21470003
Piperidine-1,4-dicarboxylic acid diethyl ester
CID 23084679
Isonipecotic acid, n-butoxycarbonyl-, ethyl ester
CID 68328252
Isonipecotic acid, n-butoxycarbonyl-, butyl ester
CID 68735722

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidine-4-carboxylate (CID 90018229) is ethyl 1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C(C)(C)C(F)(F)F)CC1.
What is the InChIKey of ethyl 1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The InChIKey is DNXMVVKWUOPZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-4-20-10(18)9-5-7-17(8-6-9)11(19)12(2,3)13(14,15)16/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidine-4-carboxylate?
ethyl 1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidine-4-carboxylate has a molecular weight of 295.30 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 90018229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).