1-[(2-bromophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid

C23H28BrNO4 — CID 4579342

IUPAC1-[(2-bromophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1ccc(C(c2ccccc2Br)N2CCCCC2C(=O)O)cc1OCC
InChIInChI=1S/C23H28BrNO4/c1-3-28-20-13-12-16(15-21(20)29-4-2)22(17-9-5-6-10-18(17)24)25-14-8-7-11-19(25)23(26)27/h5-6,9-10,12-13,15,19,22H,3-4,7-8,11,14H2,1-2H3,(H,26,27)
InChIKeyWGVZAPARXIQTLI-UHFFFAOYSA-N
MW462.38 g/mol
LogP5.28
Rot. Bonds8

About 1-[(2-bromophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid

1-[(2-bromophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 4579342) has the molecular formula C23H28BrNO4 and a molecular weight of 462.38 g/mol. Its IUPAC name is 1-[(2-bromophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID4579342
Molecular FormulaC23H28BrNO4
Molecular Weight462.38 g/mol
Exact Mass461.12
IUPAC Name1-[(2-bromophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1ccc(C(c2ccccc2Br)N2CCCCC2C(=O)O)cc1OCC
InChIInChI=1S/C23H28BrNO4/c1-3-28-20-13-12-16(15-21(20)29-4-2)22(17-9-5-6-10-18(17)24)25-14-8-7-11-19(25)23(26)27/h5-6,9-10,12-13,15,19,22H,3-4,7-8,11,14H2,1-2H3,(H,26,27)
InChIKeyWGVZAPARXIQTLI-UHFFFAOYSA-N
XLogP5.28
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.38
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-bromophenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5031430
1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3536032
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4029516
1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 4029513
1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3658747
1-[1-benzothiophen-3-yl-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4011018
1-[(3,4-diethoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3351928
1-[(3,4-diethoxyphenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3593709
1-[(2,5-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3945279
1-[(2,5-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3323628
1-[(3,4-dichlorophenyl)-(2-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5042523
1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 3313050

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2-bromophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 4579342) is 1-[(2-bromophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-bromophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-bromophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid is CCOc1ccc(C(c2ccccc2Br)N2CCCCC2C(=O)O)cc1OCC.
What is the InChIKey of 1-[(2-bromophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is WGVZAPARXIQTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrNO4/c1-3-28-20-13-12-16(15-21(20)29-4-2)22(17-9-5-6-10-18(17)24)25-14-8-7-11-19(25)23(26)27/h5-6,9-10,12-13,15,19,22H,3-4,7-8,11,14H2,1-2H3,(H,26,27).
What are the key properties of 1-[(2-bromophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[(2-bromophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 462.38 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4579342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).