ethyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-3-carboxylate

C12H21F3N2O2 — CID 63383110

IUPACethyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(CCN)C(F)(F)F)C1
InChIInChI=1S/C12H21F3N2O2/c1-2-19-11(18)9-4-3-7-17(8-9)10(5-6-16)12(13,14)15/h9-10H,2-8,16H2,1H3
InChIKeyDZEZCULHHWWGPU-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.54
Rot. Bonds5

About ethyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-3-carboxylate

ethyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-3-carboxylate (PubChem CID 63383110) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is ethyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-3-carboxylate
PubChem CID63383110
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Nameethyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(CCN)C(F)(F)F)C1
InChIInChI=1S/C12H21F3N2O2/c1-2-19-11(18)9-4-3-7-17(8-9)10(5-6-16)12(13,14)15/h9-10H,2-8,16H2,1H3
InChIKeyDZEZCULHHWWGPU-UHFFFAOYSA-N
XLogP1.54
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-(trifluoromethyl)piperidine-3-carboxylate
CID 83916792
rac-methyl (3R,5R)-5-(trifluoromethyl)piperidine-3-carboxylate hydrochloride
CID 137946064
n-Butyl nipecotate
CID 15578022
Ethyl 1-(2,2,2-trifluoroethyl)piperidine-3-carboxylate
CID 19622900
Ethyl 6-(trifluoromethyl)piperidine-3-carboxylate
CID 49761070
Ethyl 5-fluoropiperidine-3-carboxylate
CID 49761287
Methyl 5,5-difluoropiperidine-3-carboxylate
CID 55296736
Ethyl 3-fluoro-3-piperidinecarboxylate
CID 59416828
Methyl 5-(trifluoromethyl)piperidine-3-carboxylate
CID 67033623
(2-Amino-4-methyl-5-morpholin-4-ylpentyl) 2,2,2-trifluoroacetate
CID 67875257
Ethyl 3-fluoro-1-propan-2-ylpiperidine-3-carboxylate
CID 67986560
Ethyl 5,5-difluoropiperidine-3-carboxylate
CID 83854708

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-3-carboxylate (CID 63383110) is ethyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(CCN)C(F)(F)F)C1.
What is the InChIKey of ethyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-3-carboxylate?
The InChIKey is DZEZCULHHWWGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-2-19-11(18)9-4-3-7-17(8-9)10(5-6-16)12(13,14)15/h9-10H,2-8,16H2,1H3.
What are the key properties of ethyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-3-carboxylate?
ethyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-3-carboxylate has a molecular weight of 282.31 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-3-carboxylate is sourced from PubChem (CID 63383110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).