methyl (2S)-4-methyl-2-[(R)-[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanoate

C26H35NO3 — CID 91382709

IUPACmethyl (2S)-4-methyl-2-[(R)-[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)O[C@H](c1ccccc1)c1ccc(C2CCN(C)CC2)cc1
InChIInChI=1S/C26H35NO3/c1-19(2)18-24(26(28)29-4)30-25(22-8-6-5-7-9-22)23-12-10-20(11-13-23)21-14-16-27(3)17-15-21/h5-13,19,21,24-25H,14-18H2,1-4H3/t24-,25+/m0/s1
InChIKeyIMNCVLZNASQMRJ-LOSJGSFVSA-N
MW409.57 g/mol
LogP5.19
Rot. Bonds8

About methyl (2S)-4-methyl-2-[(R)-[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanoate

methyl (2S)-4-methyl-2-[(R)-[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanoate (PubChem CID 91382709) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[(R)-[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[(R)-[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanoate
PubChem CID91382709
Molecular FormulaC26H35NO3
Molecular Weight409.57 g/mol
Exact Mass409.26
IUPAC Namemethyl (2S)-4-methyl-2-[(R)-[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)O[C@H](c1ccccc1)c1ccc(C2CCN(C)CC2)cc1
InChIInChI=1S/C26H35NO3/c1-19(2)18-24(26(28)29-4)30-25(22-8-6-5-7-9-22)23-12-10-20(11-13-23)21-14-16-27(3)17-15-21/h5-13,19,21,24-25H,14-18H2,1-4H3/t24-,25+/m0/s1
InChIKeyIMNCVLZNASQMRJ-LOSJGSFVSA-N
XLogP5.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-4-methyl-2-[(R)-[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanoate with MolForge

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Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanamide
CID 87847393
(2S)-N-(cyanomethyl)-2-[[4-[(2R)-2-hydroxy-1-methylpiperidin-4-yl]phenyl]-phenylmethoxy]-4-methylpentanamide
CID 90947766
(3S)-5-methyl-3-[phenyl-(4-piperidin-1-id-4-ylphenyl)methoxy]hexan-2-one;tungsten;yttrium
CID 58176182
methyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]-phenylmethoxy]pentanoate
CID 69476349
(2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-phenylmethoxy]pentanamide
CID 10459023
methyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanoate iodide
CID 69473250
(2S)-4-methyl-2-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-phenylmethoxy]pentanoic acid
CID 69473124
1-[4-(1-methylpiperidin-4-yl)phenyl]ethanol
CID 58103926
1-methyl-4-phenylpiperidine;(2R)-2-phenyl-2-(3-phenylpyrrolidin-1-yl)acetic acid
CID 142020821
methyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(1-methylpiperidin-4-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate
CID 156807056
3-amino-1-[4-(1-methylpiperidin-4-yl)phenyl]propan-1-one
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1-methyl-N-(3-methyl-1-phenylbutyl)piperidin-4-amine
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[(R)-[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[(R)-[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanoate (CID 91382709) is methyl (2S)-4-methyl-2-[(R)-[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[(R)-[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[(R)-[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanoate is COC(=O)[C@H](CC(C)C)O[C@H](c1ccccc1)c1ccc(C2CCN(C)CC2)cc1.
What is the InChIKey of methyl (2S)-4-methyl-2-[(R)-[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanoate?
The InChIKey is IMNCVLZNASQMRJ-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H35NO3/c1-19(2)18-24(26(28)29-4)30-25(22-8-6-5-7-9-22)23-12-10-20(11-13-23)21-14-16-27(3)17-15-21/h5-13,19,21,24-25H,14-18H2,1-4H3/t24-,25+/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[(R)-[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanoate?
methyl (2S)-4-methyl-2-[(R)-[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanoate has a molecular weight of 409.57 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[(R)-[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanoate is sourced from PubChem (CID 91382709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).