[(2R)-1,1,1-trifluoro-3-piperidin-1-ium-1-ylpropan-2-yl] 3-methoxybenzoate

C16H21F3NO3+ — CID 6986991

IUPAC[(2R)-1,1,1-trifluoro-3-piperidin-1-ium-1-ylpropan-2-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)O[C@H](C[NH+]2CCCCC2)C(F)(F)F)c1
InChIInChI=1S/C16H20F3NO3/c1-22-13-7-5-6-12(10-13)15(21)23-14(16(17,18)19)11-20-8-3-2-4-9-20/h5-7,10,14H,2-4,8-9,11H2,1H3/p+1/t14-/m1/s1
InChIKeyPVZSSJXCHACKJB-CQSZACIVSA-O
MW332.34 g/mol
LogP1.85
Rot. Bonds5

About [(2R)-1,1,1-trifluoro-3-piperidin-1-ium-1-ylpropan-2-yl] 3-methoxybenzoate

[(2R)-1,1,1-trifluoro-3-piperidin-1-ium-1-ylpropan-2-yl] 3-methoxybenzoate (PubChem CID 6986991) has the molecular formula C16H21F3NO3+ and a molecular weight of 332.34 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-piperidin-1-ium-1-ylpropan-2-yl] 3-methoxybenzoate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-piperidin-1-ium-1-ylpropan-2-yl] 3-methoxybenzoate
PubChem CID6986991
Molecular FormulaC16H21F3NO3+
Molecular Weight332.34 g/mol
Exact Mass332.15
IUPAC Name[(2R)-1,1,1-trifluoro-3-piperidin-1-ium-1-ylpropan-2-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)O[C@H](C[NH+]2CCCCC2)C(F)(F)F)c1
InChIInChI=1S/C16H20F3NO3/c1-22-13-7-5-6-12(10-13)15(21)23-14(16(17,18)19)11-20-8-3-2-4-9-20/h5-7,10,14H,2-4,8-9,11H2,1H3/p+1/t14-/m1/s1
InChIKeyPVZSSJXCHACKJB-CQSZACIVSA-O
XLogP1.85
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2R)-1,1,1-trifluoro-3-piperidin-1-ium-1-ylpropan-2-yl] 3-methoxybenzoate 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

[(2S)-1,1,1-trifluoro-3-piperidin-1-ium-1-ylpropan-2-yl] 3-fluorobenzoate
CID 6986986
[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 3-methylbenzoate
CID 7279504
1-(3-methoxybenzoyl)peroxybutyl 3-methoxybenzenecarboperoxoate
CID 173265193
3-methoxy-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 9142461
2-(azocan-1-ium-1-yl)-N-(3-methoxyphenyl)acetamide
CID 8583684
2-cyclohexylpropan-2-yl 3-methoxybenzoate
CID 139665824
(2,5-dimethoxyphenyl)methyl 3-methoxybenzoate
CID 18155855
1,6-bis(4-methoxyphenyl)-2,5-bis(piperidin-1-ium-1-ylmethyl)hexane-1,6-dione
CID 3913349
1-(dibenzylamino)propan-2-yl 3-methoxybenzoate
CID 3968111
(4-cyclohexylphenyl) 3-methoxybenzoate
CID 6943728
N-(2-hydroxyethyl)-3-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 103857335
1-piperidin-1-ium-1-ylpropan-2-yl 2-methoxybenzoate
CID 3595856

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-piperidin-1-ium-1-ylpropan-2-yl] 3-methoxybenzoate?
The IUPAC name of [(2R)-1,1,1-trifluoro-3-piperidin-1-ium-1-ylpropan-2-yl] 3-methoxybenzoate (CID 6986991) is [(2R)-1,1,1-trifluoro-3-piperidin-1-ium-1-ylpropan-2-yl] 3-methoxybenzoate.
What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-piperidin-1-ium-1-ylpropan-2-yl] 3-methoxybenzoate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-piperidin-1-ium-1-ylpropan-2-yl] 3-methoxybenzoate is COc1cccc(C(=O)O[C@H](C[NH+]2CCCCC2)C(F)(F)F)c1.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-piperidin-1-ium-1-ylpropan-2-yl] 3-methoxybenzoate?
The InChIKey is PVZSSJXCHACKJB-CQSZACIVSA-O. The full InChI is InChI=1S/C16H20F3NO3/c1-22-13-7-5-6-12(10-13)15(21)23-14(16(17,18)19)11-20-8-3-2-4-9-20/h5-7,10,14H,2-4,8-9,11H2,1H3/p+1/t14-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-piperidin-1-ium-1-ylpropan-2-yl] 3-methoxybenzoate?
[(2R)-1,1,1-trifluoro-3-piperidin-1-ium-1-ylpropan-2-yl] 3-methoxybenzoate has a molecular weight of 332.34 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoro-3-piperidin-1-ium-1-ylpropan-2-yl] 3-methoxybenzoate is sourced from PubChem (CID 6986991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).