[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate

C29H38FNO2 — CID 101250506

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@@H]2CN(C)CC[C@H]2c2ccc(F)cc2)C1
InChIInChI=1S/C29H38FNO2/c1-20-10-15-26(29(2,3)22-8-6-5-7-9-22)27(18-20)33-28(32)25-19-31(4)17-16-24(25)21-11-13-23(30)14-12-21/h5-9,11-14,20,24-27H,10,15-19H2,1-4H3/t20-,24+,25-,26-,27-/m1/s1
InChIKeyIPGFQTOEJBMJAB-XACOVUIBSA-N
MW451.63 g/mol
LogP6.19
Rot. Bonds5

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate (PubChem CID 101250506) has the molecular formula C29H38FNO2 and a molecular weight of 451.63 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
PubChem CID101250506
Molecular FormulaC29H38FNO2
Molecular Weight451.63 g/mol
Exact Mass451.29
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@@H]2CN(C)CC[C@H]2c2ccc(F)cc2)C1
InChIInChI=1S/C29H38FNO2/c1-20-10-15-26(29(2,3)22-8-6-5-7-9-22)27(18-20)33-28(32)25-19-31(4)17-16-24(25)21-11-13-23(30)14-12-21/h5-9,11-14,20,24-27H,10,15-19H2,1-4H3/t20-,24+,25-,26-,27-/m1/s1
InChIKeyIPGFQTOEJBMJAB-XACOVUIBSA-N
XLogP6.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.63
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate
CID 13141742
[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate
CID 101408696
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (8S,9R)-6-methyl-8-phenyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate
CID 102377399
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10760622
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] oxirane-2-carboxylate
CID 14288033
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-phenyloxirane-2-carboxylate
CID 10762222
[(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate
CID 173009492
ethyl 4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 10978362
cis-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S)-2-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate
CID 11058427
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-methyl-2-phenylpropanoate
CID 10385014
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxobutanoate
CID 11088396
[(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate
CID 57243297

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate (CID 101250506) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@@H]2CN(C)CC[C@H]2c2ccc(F)cc2)C1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate?
The InChIKey is IPGFQTOEJBMJAB-XACOVUIBSA-N. The full InChI is InChI=1S/C29H38FNO2/c1-20-10-15-26(29(2,3)22-8-6-5-7-9-22)27(18-20)33-28(32)25-19-31(4)17-16-24(25)21-11-13-23(30)14-12-21/h5-9,11-14,20,24-27H,10,15-19H2,1-4H3/t20-,24+,25-,26-,27-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate has a molecular weight of 451.63 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate is sourced from PubChem (CID 101250506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).