ethyl (3S)-1-[4-amino-3-(trifluoromethyl)phenyl]piperidine-3-carboxylate

C15H19F3N2O2 — CID 59410086

IUPACethyl (3S)-1-[4-amino-3-(trifluoromethyl)phenyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2ccc(N)c(C(F)(F)F)c2)C1
InChIInChI=1S/C15H19F3N2O2/c1-2-22-14(21)10-4-3-7-20(9-10)11-5-6-13(19)12(8-11)15(16,17)18/h5-6,8,10H,2-4,7,9,19H2,1H3/t10-/m0/s1
InChIKeyWMAAWQWIHVDHOU-JTQLQIEISA-N
MW316.32 g/mol
LogP3.07
Rot. Bonds3

About ethyl (3S)-1-[4-amino-3-(trifluoromethyl)phenyl]piperidine-3-carboxylate

ethyl (3S)-1-[4-amino-3-(trifluoromethyl)phenyl]piperidine-3-carboxylate (PubChem CID 59410086) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is ethyl (3S)-1-[4-amino-3-(trifluoromethyl)phenyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[4-amino-3-(trifluoromethyl)phenyl]piperidine-3-carboxylate
PubChem CID59410086
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Nameethyl (3S)-1-[4-amino-3-(trifluoromethyl)phenyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2ccc(N)c(C(F)(F)F)c2)C1
InChIInChI=1S/C15H19F3N2O2/c1-2-22-14(21)10-4-3-7-20(9-10)11-5-6-13(19)12(8-11)15(16,17)18/h5-6,8,10H,2-4,7,9,19H2,1H3/t10-/m0/s1
InChIKeyWMAAWQWIHVDHOU-JTQLQIEISA-N
XLogP3.07
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(4-acetylphenyl)piperidine-3-carboxylate
CID 43176930
ethyl 1-(3-fluoro-4-methoxyphenyl)piperidine-3-carboxylate
CID 82537653
ethyl 1-(4-methoxyphenyl)piperidine-3-carboxylate
CID 82537675
ethyl 1-(2-methyl-4-pyridinyl)piperidine-3-carboxylate
CID 113482815
2-[1-[4-amino-3-(trifluoromethyl)phenyl]piperidin-3-yl]ethanol
CID 107226950
ethyl 1-(4-aminonaphthalen-1-yl)piperidine-3-carboxylate
CID 118952705
(3R)-1-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 151249599
ethyl 1-[4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 175268525
ethyl 1-(3-acetyl-5-chlorophenyl)piperidine-3-carboxylate
CID 110453041
ethyl 1-(6-amino-5-methyl-3-pyridinyl)piperidine-3-carboxylate
CID 83970370
ethyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate
CID 4737359
ethyl 1-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidine-3-carboxylate
CID 23477113

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[4-amino-3-(trifluoromethyl)phenyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[4-amino-3-(trifluoromethyl)phenyl]piperidine-3-carboxylate (CID 59410086) is ethyl (3S)-1-[4-amino-3-(trifluoromethyl)phenyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[4-amino-3-(trifluoromethyl)phenyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[4-amino-3-(trifluoromethyl)phenyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(c2ccc(N)c(C(F)(F)F)c2)C1.
What is the InChIKey of ethyl (3S)-1-[4-amino-3-(trifluoromethyl)phenyl]piperidine-3-carboxylate?
The InChIKey is WMAAWQWIHVDHOU-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19F3N2O2/c1-2-22-14(21)10-4-3-7-20(9-10)11-5-6-13(19)12(8-11)15(16,17)18/h5-6,8,10H,2-4,7,9,19H2,1H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-1-[4-amino-3-(trifluoromethyl)phenyl]piperidine-3-carboxylate?
ethyl (3S)-1-[4-amino-3-(trifluoromethyl)phenyl]piperidine-3-carboxylate has a molecular weight of 316.32 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[4-amino-3-(trifluoromethyl)phenyl]piperidine-3-carboxylate is sourced from PubChem (CID 59410086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).