ethyl (2S)-1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidine-2-carboxylate

C23H26FNO4 — CID 51565709

IUPACethyl (2S)-1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1Cc1cc(F)cc2c1O[C@H](c1ccccc1)OC2
InChIInChI=1S/C23H26FNO4/c1-2-27-22(26)20-10-6-7-11-25(20)14-17-12-19(24)13-18-15-28-23(29-21(17)18)16-8-4-3-5-9-16/h3-5,8-9,12-13,20,23H,2,6-7,10-11,14-15H2,1H3/t20-,23+/m0/s1
InChIKeyZYOLIKOENKPFJA-NZQKXSOJSA-N
MW399.46 g/mol
LogP4.35
Rot. Bonds5

About ethyl (2S)-1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidine-2-carboxylate

ethyl (2S)-1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidine-2-carboxylate (PubChem CID 51565709) has the molecular formula C23H26FNO4 and a molecular weight of 399.46 g/mol. Its IUPAC name is ethyl (2S)-1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidine-2-carboxylate
PubChem CID51565709
Molecular FormulaC23H26FNO4
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Nameethyl (2S)-1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1Cc1cc(F)cc2c1O[C@H](c1ccccc1)OC2
InChIInChI=1S/C23H26FNO4/c1-2-27-22(26)20-10-6-7-11-25(20)14-17-12-19(24)13-18-15-28-23(29-21(17)18)16-8-4-3-5-9-16/h3-5,8-9,12-13,20,23H,2,6-7,10-11,14-15H2,1H3/t20-,23+/m0/s1
InChIKeyZYOLIKOENKPFJA-NZQKXSOJSA-N
XLogP4.35
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (2S)-1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidine-2-carboxylate 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

ethyl 1-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl]piperidine-2-carboxylate
CID 47012082
(2R)-1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-2-methylpiperidine
CID 51556520
1-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 71902775
ethyl (2R)-1-[(2,5-difluorophenyl)methyl]piperidine-2-carboxylate
CID 6938215
ethyl (2S)-1-[(2-fluorophenyl)methyl]piperidine-2-carboxylate
CID 764903
ethyl (2R)-1-[(2,4-difluorophenyl)methyl]piperidine-2-carboxylate
CID 763684
(3R)-1-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidin-3-ol
CID 99854451
ethyl (2R)-1-[(3-fluorophenyl)methyl]piperidine-2-carboxylate
CID 765373
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (1S)-2,2-dichlorocyclopropane-1-carboxylate
CID 7890823
ethyl 1-[[4-(aminomethyl)-2-fluorophenyl]methyl]piperidine-2-carboxylate
CID 115538699
1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-2-carboxamide
CID 47012412
(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl furan-2-carboxylate
CID 3916170

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidine-2-carboxylate (CID 51565709) is ethyl (2S)-1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidine-2-carboxylate is CCOC(=O)[C@@H]1CCCCN1Cc1cc(F)cc2c1O[C@H](c1ccccc1)OC2.
What is the InChIKey of ethyl (2S)-1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidine-2-carboxylate?
The InChIKey is ZYOLIKOENKPFJA-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H26FNO4/c1-2-27-22(26)20-10-6-7-11-25(20)14-17-12-19(24)13-18-15-28-23(29-21(17)18)16-8-4-3-5-9-16/h3-5,8-9,12-13,20,23H,2,6-7,10-11,14-15H2,1H3/t20-,23+/m0/s1.
What are the key properties of ethyl (2S)-1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidine-2-carboxylate?
ethyl (2S)-1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidine-2-carboxylate has a molecular weight of 399.46 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]piperidine-2-carboxylate is sourced from PubChem (CID 51565709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).