methyl 3-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate

C24H34Br2N2O4 — CID 161393799

IUPACmethyl 3-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate
SMILESCOC(=O)CCN1CCC(C2CCN(C(=O)[C@H](C)Cc3cc(Br)c(O)c(Br)c3)CC2)CC1
InChIInChI=1S/C24H34Br2N2O4/c1-16(13-17-14-20(25)23(30)21(26)15-17)24(31)28-11-5-19(6-12-28)18-3-8-27(9-4-18)10-7-22(29)32-2/h14-16,18-19,30H,3-13H2,1-2H3/t16-/m1/s1
InChIKeyBWKNWKCNTRKPLA-MRXNPFEDSA-N
MW574.35 g/mol
LogP4.61
Rot. Bonds7

About methyl 3-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate

methyl 3-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate (PubChem CID 161393799) has the molecular formula C24H34Br2N2O4 and a molecular weight of 574.35 g/mol. Its IUPAC name is methyl 3-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate
PubChem CID161393799
Molecular FormulaC24H34Br2N2O4
Molecular Weight574.35 g/mol
Exact Mass572.09
IUPAC Namemethyl 3-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate
SMILESCOC(=O)CCN1CCC(C2CCN(C(=O)[C@H](C)Cc3cc(Br)c(O)c(Br)c3)CC2)CC1
InChIInChI=1S/C24H34Br2N2O4/c1-16(13-17-14-20(25)23(30)21(26)15-17)24(31)28-11-5-19(6-12-28)18-3-8-27(9-4-18)10-7-22(29)32-2/h14-16,18-19,30H,3-13H2,1-2H3/t16-/m1/s1
InChIKeyBWKNWKCNTRKPLA-MRXNPFEDSA-N
XLogP4.61
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.35
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-hydroxyacetamide
CID 123985701
ethyl 3-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate
CID 123962346
methyl 2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]acetate
CID 160628361
(2R)-1-(4-cyclopentylpiperazin-1-yl)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropan-1-one
CID 123150014
methyl (2S)-1-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate
CID 123210722
2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-methoxy-N-methylacetamide
CID 158516621
(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one
CID 123847268
ethyl 2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-2-oxoacetate;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 161124455
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
methyl 3-[4-(oxan-4-yl)piperidin-1-yl]propanoate
CID 86769727
propan-2-yl 4-(3-methoxy-3-oxopropyl)piperazine-1-carboxylate
CID 115536096
(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-(1-methylsulfonylpiperidin-4-yl)piperazin-1-yl]propan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 161028782

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate (CID 161393799) is methyl 3-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate is COC(=O)CCN1CCC(C2CCN(C(=O)[C@H](C)Cc3cc(Br)c(O)c(Br)c3)CC2)CC1.
What is the InChIKey of methyl 3-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate?
The InChIKey is BWKNWKCNTRKPLA-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H34Br2N2O4/c1-16(13-17-14-20(25)23(30)21(26)15-17)24(31)28-11-5-19(6-12-28)18-3-8-27(9-4-18)10-7-22(29)32-2/h14-16,18-19,30H,3-13H2,1-2H3/t16-/m1/s1.
What are the key properties of methyl 3-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate?
methyl 3-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate has a molecular weight of 574.35 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate is sourced from PubChem (CID 161393799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).