(2S)-1-[[4-[(2-bromo-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid

C26H26BrNO3 — CID 162661056

IUPAC(2S)-1-[[4-[(2-bromo-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1Cc1ccc(OCc2cccc(-c3ccccc3)c2Br)cc1
InChIInChI=1S/C26H26BrNO3/c27-25-21(9-6-10-23(25)20-7-2-1-3-8-20)18-31-22-14-12-19(13-15-22)17-28-16-5-4-11-24(28)26(29)30/h1-3,6-10,12-15,24H,4-5,11,16-18H2,(H,29,30)/t24-/m0/s1
InChIKeyACKVFEIIXDXISB-DEOSSOPVSA-N
MW480.40 g/mol
LogP6.13
Rot. Bonds7

About (2S)-1-[[4-[(2-bromo-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[4-[(2-bromo-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 162661056) has the molecular formula C26H26BrNO3 and a molecular weight of 480.40 g/mol. Its IUPAC name is (2S)-1-[[4-[(2-bromo-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[4-[(2-bromo-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID162661056
Molecular FormulaC26H26BrNO3
Molecular Weight480.40 g/mol
Exact Mass479.11
IUPAC Name(2S)-1-[[4-[(2-bromo-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1Cc1ccc(OCc2cccc(-c3ccccc3)c2Br)cc1
InChIInChI=1S/C26H26BrNO3/c27-25-21(9-6-10-23(25)20-7-2-1-3-8-20)18-31-22-14-12-19(13-15-22)17-28-16-5-4-11-24(28)26(29)30/h1-3,6-10,12-15,24H,4-5,11,16-18H2,(H,29,30)/t24-/m0/s1
InChIKeyACKVFEIIXDXISB-DEOSSOPVSA-N
XLogP6.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.40
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[[4-[(2-bromo-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

PMID30107136-Compound-Example2
CID 117941742
(2S,2'S)-1,1'-(((((2,2'-Dimethyl-[1,1'-biphenyl]-3,3'-diyl)bis(methylene))bis(oxy))bis(3-bromo-4,1-phenylene))bis(methylene))bis(piperidine-2-carboxylic acid)
CID 134305040
US9872852, Example 53
CID 117941755
US9872852, Example 50
CID 117941825
(2S)-1-[[3-bromo-4-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 162648566
PD-1/PD-L1-IN-36
CID 163336945
(2S)-1-[[4-[(3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 162652409
(2S)-1-[[3-bromo-4-[[2-bromo-3-(3-fluorophenyl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 162654047
(2S)-1-[[4-[(2-methoxy-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 162661200
(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 162673906
(S,Z)-1-(4-(1-Bromo-2-(2-methyl-[1,1'-biphenyl]-3-yl)vinyl)-2-methoxy-5-trifluoromethylbenzyl)piperidine-2-carboxylic acid
CID 163721496
(2S,4S)-1-[[3-bromo-4-[(2,3-diphenylphenyl)methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 162661503

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[(2-bromo-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[4-[(2-bromo-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 162661056) is (2S)-1-[[4-[(2-bromo-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[4-[(2-bromo-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[4-[(2-bromo-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid is O=C(O)[C@@H]1CCCCN1Cc1ccc(OCc2cccc(-c3ccccc3)c2Br)cc1.
What is the InChIKey of (2S)-1-[[4-[(2-bromo-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is ACKVFEIIXDXISB-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26BrNO3/c27-25-21(9-6-10-23(25)20-7-2-1-3-8-20)18-31-22-14-12-19(13-15-22)17-28-16-5-4-11-24(28)26(29)30/h1-3,6-10,12-15,24H,4-5,11,16-18H2,(H,29,30)/t24-/m0/s1.
What are the key properties of (2S)-1-[[4-[(2-bromo-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[4-[(2-bromo-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 480.40 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-[(2-bromo-3-phenylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 162661056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).