methyl (2S)-4-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate

C17H20F3NO2 — CID 90745513

IUPACmethyl (2S)-4-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESC=CCC1(C(=O)OC)CCN[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C17H20F3NO2/c1-3-8-16(15(22)23-2)9-10-21-14(11-16)12-4-6-13(7-5-12)17(18,19)20/h3-7,14,21H,1,8-11H2,2H3/t14-,16?/m0/s1
InChIKeyWBIPIKROKFYZKE-LBAUFKAWSA-N
MW327.35 g/mol
LogP3.87
Rot. Bonds4

About methyl (2S)-4-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate

methyl (2S)-4-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate (PubChem CID 90745513) has the molecular formula C17H20F3NO2 and a molecular weight of 327.35 g/mol. Its IUPAC name is methyl (2S)-4-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
PubChem CID90745513
Molecular FormulaC17H20F3NO2
Molecular Weight327.35 g/mol
Exact Mass327.14
IUPAC Namemethyl (2S)-4-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESC=CCC1(C(=O)OC)CCN[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C17H20F3NO2/c1-3-8-16(15(22)23-2)9-10-21-14(11-16)12-4-6-13(7-5-12)17(18,19)20/h3-7,14,21H,1,8-11H2,2H3/t14-,16?/m0/s1
InChIKeyWBIPIKROKFYZKE-LBAUFKAWSA-N
XLogP3.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The IUPAC name of methyl (2S)-4-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate (CID 90745513) is methyl (2S)-4-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl (2S)-4-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The canonical SMILES for methyl (2S)-4-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate is C=CCC1(C(=O)OC)CCN[C@H](c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of methyl (2S)-4-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The InChIKey is WBIPIKROKFYZKE-LBAUFKAWSA-N. The full InChI is InChI=1S/C17H20F3NO2/c1-3-8-16(15(22)23-2)9-10-21-14(11-16)12-4-6-13(7-5-12)17(18,19)20/h3-7,14,21H,1,8-11H2,2H3/t14-,16?/m0/s1.
What are the key properties of methyl (2S)-4-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
methyl (2S)-4-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate has a molecular weight of 327.35 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 90745513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).