(2S)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid

C21H29BrN2O4 — CID 123574539

IUPAC(2S)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid
SMILESC[C@H](Cc1ccc(O)c(Br)c1)C(=O)N1CCC(N2CCCC[C@H]2C(=O)O)CC1
InChIInChI=1S/C21H29BrN2O4/c1-14(12-15-5-6-19(25)17(22)13-15)20(26)23-10-7-16(8-11-23)24-9-3-2-4-18(24)21(27)28/h5-6,13-14,16,18,25H,2-4,7-12H2,1H3,(H,27,28)/t14-,18+/m1/s1
InChIKeyRXYPJFKUPVJACV-KDOFPFPSSA-N
MW453.38 g/mol
LogP3.26
Rot. Bonds5

About (2S)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid

(2S)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid (PubChem CID 123574539) has the molecular formula C21H29BrN2O4 and a molecular weight of 453.38 g/mol. Its IUPAC name is (2S)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid
PubChem CID123574539
Molecular FormulaC21H29BrN2O4
Molecular Weight453.38 g/mol
Exact Mass452.13
IUPAC Name(2S)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid
SMILESC[C@H](Cc1ccc(O)c(Br)c1)C(=O)N1CCC(N2CCCC[C@H]2C(=O)O)CC1
InChIInChI=1S/C21H29BrN2O4/c1-14(12-15-5-6-19(25)17(22)13-15)20(26)23-10-7-16(8-11-23)24-9-3-2-4-18(24)21(27)28/h5-6,13-14,16,18,25H,2-4,7-12H2,1H3,(H,27,28)/t14-,18+/m1/s1
InChIKeyRXYPJFKUPVJACV-KDOFPFPSSA-N
XLogP3.26
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid with MolForge

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Related Compounds

(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
methyl (2S)-1-[1-[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylate
CID 123466455
methyl 2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]acetate
CID 160628361
(2S)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-[4-(2-oxo-4,5,9,9a-tetrahydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid
CID 71052425
1-[1-(2-methylpentanoyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 61020562
(2R)-1-(4-cyclopentylpiperazin-1-yl)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropan-1-one
CID 123150014
ethyl 3-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate
CID 123962346
2-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]-N-methoxy-N-methylacetamide
CID 158516621
1-[1-(4-amino-2-methylbutanoyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 80542423
(3S)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]piperidine-3-carboxylic acid
CID 124692592
3-(3-hydroxy-4-methylphenyl)-2-methyl-1-piperidin-1-ylpropan-1-one
CID 66609867

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid (CID 123574539) is (2S)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid is C[C@H](Cc1ccc(O)c(Br)c1)C(=O)N1CCC(N2CCCC[C@H]2C(=O)O)CC1.
What is the InChIKey of (2S)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid?
The InChIKey is RXYPJFKUPVJACV-KDOFPFPSSA-N. The full InChI is InChI=1S/C21H29BrN2O4/c1-14(12-15-5-6-19(25)17(22)13-15)20(26)23-10-7-16(8-11-23)24-9-3-2-4-18(24)21(27)28/h5-6,13-14,16,18,25H,2-4,7-12H2,1H3,(H,27,28)/t14-,18+/m1/s1.
What are the key properties of (2S)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid?
(2S)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid has a molecular weight of 453.38 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidine-2-carboxylic acid is sourced from PubChem (CID 123574539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).