ethyl 3-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate

C25H37BrN2O4 — CID 123962346

IUPACethyl 3-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCC(C2CCN(C(=O)[C@H](C)Cc3ccc(O)c(Br)c3)CC2)CC1
InChIInChI=1S/C25H37BrN2O4/c1-3-32-24(30)10-13-27-11-6-20(7-12-27)21-8-14-28(15-9-21)25(31)18(2)16-19-4-5-23(29)22(26)17-19/h4-5,17-18,20-21,29H,3,6-16H2,1-2H3/t18-/m1/s1
InChIKeyQGPXVANKMKXYDA-GOSISDBHSA-N
MW509.49 g/mol
LogP4.24
Rot. Bonds8

About ethyl 3-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate

ethyl 3-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate (PubChem CID 123962346) has the molecular formula C25H37BrN2O4 and a molecular weight of 509.49 g/mol. Its IUPAC name is ethyl 3-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate
PubChem CID123962346
Molecular FormulaC25H37BrN2O4
Molecular Weight509.49 g/mol
Exact Mass508.19
IUPAC Nameethyl 3-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCC(C2CCN(C(=O)[C@H](C)Cc3ccc(O)c(Br)c3)CC2)CC1
InChIInChI=1S/C25H37BrN2O4/c1-3-32-24(30)10-13-27-11-6-20(7-12-27)21-8-14-28(15-9-21)25(31)18(2)16-19-4-5-23(29)22(26)17-19/h4-5,17-18,20-21,29H,3,6-16H2,1-2H3/t18-/m1/s1
InChIKeyQGPXVANKMKXYDA-GOSISDBHSA-N
XLogP4.24
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate with MolForge

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Related Compounds

methyl 2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]acetate
CID 160628361
methyl 3-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate
CID 161393799
2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-methoxy-N-methylacetamide
CID 158516621
ethyl 4-[3-(3,4-dihydroxyphenyl)-2-methylpropanoyl]piperazine-1-carboxylate
CID 84578541
(2R)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid
CID 123402315
(2S)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid
CID 123574539
2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-hydroxyacetamide
CID 123985701
methyl 2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]acetate;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 160628360
ethyl 3-(4-benzhydrylpiperidin-1-yl)propanoate;methane
CID 158654311
(2R)-2-methyl-3-(3-methylphenyl)-1-(4-piperidin-4-ylpiperidin-1-yl)propan-1-one
CID 123472144
ethyl 3-[4-(hydroxymethyl)piperidin-1-yl]propanoate
CID 43365504
3-(3-hydroxy-4-methylphenyl)-2-methyl-1-piperidin-1-ylpropan-1-one
CID 66609867

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate (CID 123962346) is ethyl 3-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate is CCOC(=O)CCN1CCC(C2CCN(C(=O)[C@H](C)Cc3ccc(O)c(Br)c3)CC2)CC1.
What is the InChIKey of ethyl 3-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate?
The InChIKey is QGPXVANKMKXYDA-GOSISDBHSA-N. The full InChI is InChI=1S/C25H37BrN2O4/c1-3-32-24(30)10-13-27-11-6-20(7-12-27)21-8-14-28(15-9-21)25(31)18(2)16-19-4-5-23(29)22(26)17-19/h4-5,17-18,20-21,29H,3,6-16H2,1-2H3/t18-/m1/s1.
What are the key properties of ethyl 3-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate?
ethyl 3-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate has a molecular weight of 509.49 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate is sourced from PubChem (CID 123962346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).