1-[(3-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid

C20H21BrClNO3 — CID 4676977

IUPAC1-[(3-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(c1cccc(Br)c1)N1CCCC(C(=O)O)C1
InChIInChI=1S/C20H21BrClNO3/c1-26-18-8-7-16(22)11-17(18)19(13-4-2-6-15(21)10-13)23-9-3-5-14(12-23)20(24)25/h2,4,6-8,10-11,14,19H,3,5,9,12H2,1H3,(H,24,25)
InChIKeyPCEUCDZKQJNOSJ-UHFFFAOYSA-N
MW438.75 g/mol
LogP5.00
Rot. Bonds5

About 1-[(3-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid

1-[(3-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 4676977) has the molecular formula C20H21BrClNO3 and a molecular weight of 438.75 g/mol. Its IUPAC name is 1-[(3-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID4676977
Molecular FormulaC20H21BrClNO3
Molecular Weight438.75 g/mol
Exact Mass437.04
IUPAC Name1-[(3-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(c1cccc(Br)c1)N1CCCC(C(=O)O)C1
InChIInChI=1S/C20H21BrClNO3/c1-26-18-8-7-16(22)11-17(18)19(13-4-2-6-15(21)10-13)23-9-3-5-14(12-23)20(24)25/h2,4,6-8,10-11,14,19H,3,5,9,12H2,1H3,(H,24,25)
InChIKeyPCEUCDZKQJNOSJ-UHFFFAOYSA-N
XLogP5.00
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.75
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-chloro-2-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3955631
1-[(4-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3946598
1-[(3-bromophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4575395
1-[(3-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4672401
1-[(5-chloro-2-methoxyphenyl)-pyridin-4-ylmethyl]piperidine-3-carboxylic acid
CID 3936362
1-[(3-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4533309
1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3561006
1-[(5-bromo-2-methoxyphenyl)-naphthalen-2-ylmethyl]piperidine-3-carboxylic acid
CID 4315687
1-[(5-chloro-2-methoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 3922146
1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5023172
1-[(4-bromophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3963345
1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3973428

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 4676977) is 1-[(3-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid is COc1ccc(Cl)cc1C(c1cccc(Br)c1)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[(3-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is PCEUCDZKQJNOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClNO3/c1-26-18-8-7-16(22)11-17(18)19(13-4-2-6-15(21)10-13)23-9-3-5-14(12-23)20(24)25/h2,4,6-8,10-11,14,19H,3,5,9,12H2,1H3,(H,24,25).
What are the key properties of 1-[(3-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[(3-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 438.75 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4676977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).