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

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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).