methyl 2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]acetate

C23H33BrN2O4 — CID 160628361

IUPACmethyl 2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]acetate
SMILESCOC(=O)CN1CCC(C2CCN(C(=O)[C@H](C)Cc3ccc(O)c(Br)c3)CC2)CC1
InChIInChI=1S/C23H33BrN2O4/c1-16(13-17-3-4-21(27)20(24)14-17)23(29)26-11-7-19(8-12-26)18-5-9-25(10-6-18)15-22(28)30-2/h3-4,14,16,18-19,27H,5-13,15H2,1-2H3/t16-/m1/s1
InChIKeyJQWIFXBKBOSGQY-MRXNPFEDSA-N
MW481.43 g/mol
LogP3.46
Rot. Bonds6

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

methyl 2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]acetate (PubChem CID 160628361) has the molecular formula C23H33BrN2O4 and a molecular weight of 481.43 g/mol. Its IUPAC name is methyl 2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]acetate
PubChem CID160628361
Molecular FormulaC23H33BrN2O4
Molecular Weight481.43 g/mol
Exact Mass480.16
IUPAC Namemethyl 2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]acetate
SMILESCOC(=O)CN1CCC(C2CCN(C(=O)[C@H](C)Cc3ccc(O)c(Br)c3)CC2)CC1
InChIInChI=1S/C23H33BrN2O4/c1-16(13-17-3-4-21(27)20(24)14-17)23(29)26-11-7-19(8-12-26)18-5-9-25(10-6-18)15-22(28)30-2/h3-4,14,16,18-19,27H,5-13,15H2,1-2H3/t16-/m1/s1
InChIKeyJQWIFXBKBOSGQY-MRXNPFEDSA-N
XLogP3.46
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-methoxy-N-methylacetamide
CID 158516621
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;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 160628360
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-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-hydroxyacetamide
CID 123985701
(2S)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid
CID 123574539
(2R)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid
CID 123402315
methyl (2S)-1-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate
CID 123210722
(2R)-3-(3-bromo-4-hydroxyphenyl)-1-[4-(4-ethylpiperidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one;methyl 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
CID 161305489
ethyl 4-[3-(3,4-dihydroxyphenyl)-2-methylpropanoyl]piperazine-1-carboxylate
CID 84578541
(2R)-1-(4-cyclopentylpiperazin-1-yl)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropan-1-one
CID 123150014
methyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate
CID 86137905

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]acetate (CID 160628361) is methyl 2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]acetate is COC(=O)CN1CCC(C2CCN(C(=O)[C@H](C)Cc3ccc(O)c(Br)c3)CC2)CC1.
What is the InChIKey of methyl 2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]acetate?
The InChIKey is JQWIFXBKBOSGQY-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H33BrN2O4/c1-16(13-17-3-4-21(27)20(24)14-17)23(29)26-11-7-19(8-12-26)18-5-9-25(10-6-18)15-22(28)30-2/h3-4,14,16,18-19,27H,5-13,15H2,1-2H3/t16-/m1/s1.
What are the key properties of methyl 2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]acetate?
methyl 2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]acetate has a molecular weight of 481.43 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 160628361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).