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

C29H36FNO5 — CID 118120704

IUPACbenzyl (2R,5R)-5-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-2-methylpiperidine-1-carboxylate
SMILESC[C@@H]1CC[C@@H](COc2cc(F)c(C(=O)OC(C)(C)C)cc2C2CC2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C29H36FNO5/c1-19-10-11-21(16-31(19)28(33)35-17-20-8-6-5-7-9-20)18-34-26-15-25(30)24(14-23(26)22-12-13-22)27(32)36-29(2,3)4/h5-9,14-15,19,21-22H,10-13,16-18H2,1-4H3/t19-,21-/m1/s1
InChIKeyFTXCHKRXQYXGRA-TZIWHRDSSA-N
MW497.61 g/mol
LogP6.47
Rot. Bonds7

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

benzyl (2R,5R)-5-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-2-methylpiperidine-1-carboxylate (PubChem CID 118120704) has the molecular formula C29H36FNO5 and a molecular weight of 497.61 g/mol. Its IUPAC name is benzyl (2R,5R)-5-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,5R)-5-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-2-methylpiperidine-1-carboxylate
PubChem CID118120704
Molecular FormulaC29H36FNO5
Molecular Weight497.61 g/mol
Exact Mass497.26
IUPAC Namebenzyl (2R,5R)-5-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-2-methylpiperidine-1-carboxylate
SMILESC[C@@H]1CC[C@@H](COc2cc(F)c(C(=O)OC(C)(C)C)cc2C2CC2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C29H36FNO5/c1-19-10-11-21(16-31(19)28(33)35-17-20-8-6-5-7-9-20)18-34-26-15-25(30)24(14-23(26)22-12-13-22)27(32)36-29(2,3)4/h5-9,14-15,19,21-22H,10-13,16-18H2,1-4H3/t19-,21-/m1/s1
InChIKeyFTXCHKRXQYXGRA-TZIWHRDSSA-N
XLogP6.47
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.61
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,5R)-5-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-2-methylpiperidine-1-carboxylate?
The IUPAC name of benzyl (2R,5R)-5-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-2-methylpiperidine-1-carboxylate (CID 118120704) is benzyl (2R,5R)-5-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,5R)-5-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (2R,5R)-5-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-2-methylpiperidine-1-carboxylate is C[C@@H]1CC[C@@H](COc2cc(F)c(C(=O)OC(C)(C)C)cc2C2CC2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,5R)-5-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-2-methylpiperidine-1-carboxylate?
The InChIKey is FTXCHKRXQYXGRA-TZIWHRDSSA-N. The full InChI is InChI=1S/C29H36FNO5/c1-19-10-11-21(16-31(19)28(33)35-17-20-8-6-5-7-9-20)18-34-26-15-25(30)24(14-23(26)22-12-13-22)27(32)36-29(2,3)4/h5-9,14-15,19,21-22H,10-13,16-18H2,1-4H3/t19-,21-/m1/s1.
What are the key properties of benzyl (2R,5R)-5-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-2-methylpiperidine-1-carboxylate?
benzyl (2R,5R)-5-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-2-methylpiperidine-1-carboxylate has a molecular weight of 497.61 g/mol, XLogP of 6.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,5R)-5-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 118120704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).