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

C22H30Br2N2O4 — CID 123210722

IUPACmethyl (2S)-1-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCCN1C1CCN(C(=O)[C@H](C)Cc2cc(Br)c(O)c(Br)c2)CC1
InChIInChI=1S/C22H30Br2N2O4/c1-14(11-15-12-17(23)20(27)18(24)13-15)21(28)25-9-6-16(7-10-25)26-8-4-3-5-19(26)22(29)30-2/h12-14,16,19,27H,3-11H2,1-2H3/t14-,19+/m1/s1
InChIKeyHUJBSXPHKQVBEU-KUHUBIRLSA-N
MW546.30 g/mol
LogP4.11
Rot. Bonds5

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

methyl (2S)-1-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate (PubChem CID 123210722) has the molecular formula C22H30Br2N2O4 and a molecular weight of 546.30 g/mol. Its IUPAC name is methyl (2S)-1-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate
PubChem CID123210722
Molecular FormulaC22H30Br2N2O4
Molecular Weight546.30 g/mol
Exact Mass544.06
IUPAC Namemethyl (2S)-1-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCCN1C1CCN(C(=O)[C@H](C)Cc2cc(Br)c(O)c(Br)c2)CC1
InChIInChI=1S/C22H30Br2N2O4/c1-14(11-15-12-17(23)20(27)18(24)13-15)21(28)25-9-6-16(7-10-25)26-8-4-3-5-19(26)22(29)30-2/h12-14,16,19,27H,3-11H2,1-2H3/t14-,19+/m1/s1
InChIKeyHUJBSXPHKQVBEU-KUHUBIRLSA-N
XLogP4.11
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.30
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-1-[1-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate
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CID 123402315
(2S)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid
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CID 11993421
[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(2-methoxycarbonylpyrrolidin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
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CID 161393799
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate (CID 123210722) is methyl (2S)-1-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate is COC(=O)[C@@H]1CCCCN1C1CCN(C(=O)[C@H](C)Cc2cc(Br)c(O)c(Br)c2)CC1.
What is the InChIKey of methyl (2S)-1-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate?
The InChIKey is HUJBSXPHKQVBEU-KUHUBIRLSA-N. The full InChI is InChI=1S/C22H30Br2N2O4/c1-14(11-15-12-17(23)20(27)18(24)13-15)21(28)25-9-6-16(7-10-25)26-8-4-3-5-19(26)22(29)30-2/h12-14,16,19,27H,3-11H2,1-2H3/t14-,19+/m1/s1.
What are the key properties of methyl (2S)-1-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate?
methyl (2S)-1-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate has a molecular weight of 546.30 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate is sourced from PubChem (CID 123210722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).