benzyl (2S,5R)-5-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylpiperidine-1-carboxylate

C25H29ClFNO5 — CID 118120376

IUPACbenzyl (2S,5R)-5-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1CC[C@@H](Oc2cc(F)c(C(=O)OC(C)(C)C)cc2Cl)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H29ClFNO5/c1-16-10-11-18(14-28(16)24(30)31-15-17-8-6-5-7-9-17)32-22-13-21(27)19(12-20(22)26)23(29)33-25(2,3)4/h5-9,12-13,16,18H,10-11,14-15H2,1-4H3/t16-,18+/m0/s1
InChIKeyUZTDSXVZSGPMIY-FUHWJXTLSA-N
MW477.96 g/mol
LogP6.00
Rot. Bonds5

About benzyl (2S,5R)-5-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylpiperidine-1-carboxylate

benzyl (2S,5R)-5-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylpiperidine-1-carboxylate (PubChem CID 118120376) has the molecular formula C25H29ClFNO5 and a molecular weight of 477.96 g/mol. Its IUPAC name is benzyl (2S,5R)-5-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5R)-5-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylpiperidine-1-carboxylate
PubChem CID118120376
Molecular FormulaC25H29ClFNO5
Molecular Weight477.96 g/mol
Exact Mass477.17
IUPAC Namebenzyl (2S,5R)-5-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1CC[C@@H](Oc2cc(F)c(C(=O)OC(C)(C)C)cc2Cl)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H29ClFNO5/c1-16-10-11-18(14-28(16)24(30)31-15-17-8-6-5-7-9-17)32-22-13-21(27)19(12-20(22)26)23(29)33-25(2,3)4/h5-9,12-13,16,18H,10-11,14-15H2,1-4H3/t16-,18+/m0/s1
InChIKeyUZTDSXVZSGPMIY-FUHWJXTLSA-N
XLogP6.00
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.96
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl (2S,5R)-5-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylpiperidine-1-carboxylate with MolForge

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Related Compounds

benzyl (2R,5R)-5-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-2-methylpiperidine-1-carboxylate
CID 118120704
tert-butyl 4-[(2R,3R)-1-benzyl-2-methylpiperidin-3-yl]oxy-5-chloro-2-fluorobenzoate
CID 122699924
benzyl (2R,5S)-5-methoxy-2-methylpiperidine-1-carboxylate
CID 130369185
benzyl (2S,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 118115737
tert-butyl 4-[(1-benzylpiperidin-4-yl)methoxy]-5-chloro-2-fluorobenzoate
CID 118110654
tert-butyl 4-[(3R)-1-benzylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate
CID 118120671
tert-butyl 4-[(3R,6R)-1-[(2-chloro-3-fluorophenyl)methyl]-6-methylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate
CID 118353601
benzyl (2S,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 97112056
benzyl (2R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 86724500
benzyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperazine-1-carboxylate
CID 144850828
tert-butyl 5-chloro-2-fluoro-4-[(2-methylcyclohexyl)methoxy]benzoate
CID 86703745
benzyl 1-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 140765492

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R)-5-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylpiperidine-1-carboxylate?
The IUPAC name of benzyl (2S,5R)-5-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylpiperidine-1-carboxylate (CID 118120376) is benzyl (2S,5R)-5-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,5R)-5-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,5R)-5-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylpiperidine-1-carboxylate is C[C@H]1CC[C@@H](Oc2cc(F)c(C(=O)OC(C)(C)C)cc2Cl)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,5R)-5-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylpiperidine-1-carboxylate?
The InChIKey is UZTDSXVZSGPMIY-FUHWJXTLSA-N. The full InChI is InChI=1S/C25H29ClFNO5/c1-16-10-11-18(14-28(16)24(30)31-15-17-8-6-5-7-9-17)32-22-13-21(27)19(12-20(22)26)23(29)33-25(2,3)4/h5-9,12-13,16,18H,10-11,14-15H2,1-4H3/t16-,18+/m0/s1.
What are the key properties of benzyl (2S,5R)-5-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylpiperidine-1-carboxylate?
benzyl (2S,5R)-5-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylpiperidine-1-carboxylate has a molecular weight of 477.96 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R)-5-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 118120376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).