ethyl (3S)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylate

C10H16F3NO2 — CID 163219476

IUPACethyl (3S)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C)C[C@H]1C(F)(F)F
InChIInChI=1S/C10H16F3NO2/c1-3-16-9(15)7-4-5-14(2)6-8(7)10(11,12)13/h7-8H,3-6H2,1-2H3/t7?,8-/m1/s1
InChIKeyABTACTUUJPRFHH-BRFYHDHCSA-N
MW239.24 g/mol
LogP1.68
Rot. Bonds2

About ethyl (3S)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylate

ethyl (3S)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylate (PubChem CID 163219476) has the molecular formula C10H16F3NO2 and a molecular weight of 239.24 g/mol. Its IUPAC name is ethyl (3S)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylate
PubChem CID163219476
Molecular FormulaC10H16F3NO2
Molecular Weight239.24 g/mol
Exact Mass239.11
IUPAC Nameethyl (3S)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C)C[C@H]1C(F)(F)F
InChIInChI=1S/C10H16F3NO2/c1-3-16-9(15)7-4-5-14(2)6-8(7)10(11,12)13/h7-8H,3-6H2,1-2H3/t7?,8-/m1/s1
InChIKeyABTACTUUJPRFHH-BRFYHDHCSA-N
XLogP1.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylate?
The IUPAC name of ethyl (3S)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylate (CID 163219476) is ethyl (3S)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl (3S)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl (3S)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C)C[C@H]1C(F)(F)F.
What is the InChIKey of ethyl (3S)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylate?
The InChIKey is ABTACTUUJPRFHH-BRFYHDHCSA-N. The full InChI is InChI=1S/C10H16F3NO2/c1-3-16-9(15)7-4-5-14(2)6-8(7)10(11,12)13/h7-8H,3-6H2,1-2H3/t7?,8-/m1/s1.
What are the key properties of ethyl (3S)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylate?
ethyl (3S)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylate has a molecular weight of 239.24 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylate is sourced from PubChem (CID 163219476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).