methyl (2S)-1-[1-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate

C24H36N2O4 — CID 123466455

IUPACmethyl (2S)-1-[1-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCCN1C1CCN(C(=O)[C@H](C)Cc2cc(C)c(O)c(C)c2)CC1
InChIInChI=1S/C24H36N2O4/c1-16-13-19(14-17(2)22(16)27)15-18(3)23(28)25-11-8-20(9-12-25)26-10-6-5-7-21(26)24(29)30-4/h13-14,18,20-21,27H,5-12,15H2,1-4H3/t18-,21+/m1/s1
InChIKeyFTHMOYUEHSNLGZ-NQIIRXRSSA-N
MW416.56 g/mol
LogP3.21
Rot. Bonds5

About methyl (2S)-1-[1-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate

methyl (2S)-1-[1-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate (PubChem CID 123466455) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is methyl (2S)-1-[1-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[1-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate
PubChem CID123466455
Molecular FormulaC24H36N2O4
Molecular Weight416.56 g/mol
Exact Mass416.27
IUPAC Namemethyl (2S)-1-[1-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCCN1C1CCN(C(=O)[C@H](C)Cc2cc(C)c(O)c(C)c2)CC1
InChIInChI=1S/C24H36N2O4/c1-16-13-19(14-17(2)22(16)27)15-18(3)23(28)25-11-8-20(9-12-25)26-10-6-5-7-21(26)24(29)30-4/h13-14,18,20-21,27H,5-12,15H2,1-4H3/t18-,21+/m1/s1
InChIKeyFTHMOYUEHSNLGZ-NQIIRXRSSA-N
XLogP3.21
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-1-[1-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate with MolForge

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Related Compounds

methyl (2S)-1-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate
CID 123210722
(2R)-1-[4-(4,4-dimethylpiperidin-1-yl)piperidin-1-yl]-3-(4-hydroxy-3,5-dimethylphenyl)-2-methylpropan-1-one
CID 123683865
[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-[(2R)-2-methoxycarbonylpyrrolidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 11848816
(2S)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid
CID 123574539
(2R)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid
CID 123402315
methyl 1-[3-(3,4-dimethoxyphenyl)-2-methylpropanoyl]piperidine-2-carboxylate
CID 112531529
methyl (2R)-1-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-2-carboxylate
CID 11993421
(2R)-1-(4-cyclopentylpiperazin-1-yl)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropan-1-one
CID 123150014
methyl (2S)-1-cycloheptylpyrrolidine-2-carboxylate;propane
CID 178021629
methyl (2R)-1-(4-ethylcyclohexyl)piperidine-2-carboxylate
CID 115537940
[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(2-methoxycarbonylpyrrolidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 143294666
methyl 1-[3-(3,4-dimethoxyphenyl)-2-methylpropanoyl]piperidine-3-carboxylate
CID 112531591

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[1-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[1-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate (CID 123466455) is methyl (2S)-1-[1-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[1-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[1-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate is COC(=O)[C@@H]1CCCCN1C1CCN(C(=O)[C@H](C)Cc2cc(C)c(O)c(C)c2)CC1.
What is the InChIKey of methyl (2S)-1-[1-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate?
The InChIKey is FTHMOYUEHSNLGZ-NQIIRXRSSA-N. The full InChI is InChI=1S/C24H36N2O4/c1-16-13-19(14-17(2)22(16)27)15-18(3)23(28)25-11-8-20(9-12-25)26-10-6-5-7-21(26)24(29)30-4/h13-14,18,20-21,27H,5-12,15H2,1-4H3/t18-,21+/m1/s1.
What are the key properties of methyl (2S)-1-[1-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate?
methyl (2S)-1-[1-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate has a molecular weight of 416.56 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[1-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate is sourced from PubChem (CID 123466455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).