ethyl (2R)-2-benzyl-3-[3-methyl-4-(3-propan-2-yloxyphenyl)piperidin-1-yl]propanoate

C27H37NO3 — CID 158289763

IUPACethyl (2R)-2-benzyl-3-[3-methyl-4-(3-propan-2-yloxyphenyl)piperidin-1-yl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)CN1CCC(c2cccc(OC(C)C)c2)C(C)C1
InChIInChI=1S/C27H37NO3/c1-5-30-27(29)24(16-22-10-7-6-8-11-22)19-28-15-14-26(21(4)18-28)23-12-9-13-25(17-23)31-20(2)3/h6-13,17,20-21,24,26H,5,14-16,18-19H2,1-4H3/t21?,24-,26?/m1/s1
InChIKeyGLFFZYIUHYJFBT-YRQBIXJDSA-N
MW423.60 g/mol
LogP5.32
Rot. Bonds9

About ethyl (2R)-2-benzyl-3-[3-methyl-4-(3-propan-2-yloxyphenyl)piperidin-1-yl]propanoate

ethyl (2R)-2-benzyl-3-[3-methyl-4-(3-propan-2-yloxyphenyl)piperidin-1-yl]propanoate (PubChem CID 158289763) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is ethyl (2R)-2-benzyl-3-[3-methyl-4-(3-propan-2-yloxyphenyl)piperidin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-benzyl-3-[3-methyl-4-(3-propan-2-yloxyphenyl)piperidin-1-yl]propanoate
PubChem CID158289763
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC Nameethyl (2R)-2-benzyl-3-[3-methyl-4-(3-propan-2-yloxyphenyl)piperidin-1-yl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)CN1CCC(c2cccc(OC(C)C)c2)C(C)C1
InChIInChI=1S/C27H37NO3/c1-5-30-27(29)24(16-22-10-7-6-8-11-22)19-28-15-14-26(21(4)18-28)23-12-9-13-25(17-23)31-20(2)3/h6-13,17,20-21,24,26H,5,14-16,18-19H2,1-4H3/t21?,24-,26?/m1/s1
InChIKeyGLFFZYIUHYJFBT-YRQBIXJDSA-N
XLogP5.32
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(2-benzyl-3-methylbut-3-enyl)-3-methylpiperidin-4-yl]-N-methylaniline
CID 142943211
ethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 10408394
3-methyl-1-[(3-propan-2-yloxyphenyl)methyl]piperidin-4-amine
CID 79880248
1-(3-methyl-4-phenylpiperidin-1-yl)-3-propan-2-yloxypropan-2-ol
CID 111462788
4-(3-propan-2-yloxyphenyl)-1-propylpiperidine
CID 71653291
(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid
CID 15021598
diethyl (2S)-2-benzylbutanedioate
CID 24748926
ethyl 2-benzyl-3-(1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl)propanoate
CID 69266254
4,4-dimethyl-2-(3-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid
CID 81013879
ethyl 2-[(3-propan-2-yloxyphenyl)methylamino]propanoate
CID 61498264
3-(3-methyl-4-phenylpiperidin-1-yl)propanoic acid;hydrochloride
CID 119923167
3-methyl-4-(3-propan-2-yloxyphenyl)piperidine
CID 79320306

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-benzyl-3-[3-methyl-4-(3-propan-2-yloxyphenyl)piperidin-1-yl]propanoate?
The IUPAC name of ethyl (2R)-2-benzyl-3-[3-methyl-4-(3-propan-2-yloxyphenyl)piperidin-1-yl]propanoate (CID 158289763) is ethyl (2R)-2-benzyl-3-[3-methyl-4-(3-propan-2-yloxyphenyl)piperidin-1-yl]propanoate.
What is the SMILES notation for ethyl (2R)-2-benzyl-3-[3-methyl-4-(3-propan-2-yloxyphenyl)piperidin-1-yl]propanoate?
The canonical SMILES for ethyl (2R)-2-benzyl-3-[3-methyl-4-(3-propan-2-yloxyphenyl)piperidin-1-yl]propanoate is CCOC(=O)[C@H](Cc1ccccc1)CN1CCC(c2cccc(OC(C)C)c2)C(C)C1.
What is the InChIKey of ethyl (2R)-2-benzyl-3-[3-methyl-4-(3-propan-2-yloxyphenyl)piperidin-1-yl]propanoate?
The InChIKey is GLFFZYIUHYJFBT-YRQBIXJDSA-N. The full InChI is InChI=1S/C27H37NO3/c1-5-30-27(29)24(16-22-10-7-6-8-11-22)19-28-15-14-26(21(4)18-28)23-12-9-13-25(17-23)31-20(2)3/h6-13,17,20-21,24,26H,5,14-16,18-19H2,1-4H3/t21?,24-,26?/m1/s1.
What are the key properties of ethyl (2R)-2-benzyl-3-[3-methyl-4-(3-propan-2-yloxyphenyl)piperidin-1-yl]propanoate?
ethyl (2R)-2-benzyl-3-[3-methyl-4-(3-propan-2-yloxyphenyl)piperidin-1-yl]propanoate has a molecular weight of 423.60 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-benzyl-3-[3-methyl-4-(3-propan-2-yloxyphenyl)piperidin-1-yl]propanoate is sourced from PubChem (CID 158289763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).