1-[(2-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid

C23H22BrNO2 — CID 3481249

IUPAC1-[(2-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccccc1Br)c1cccc2ccccc12
InChIInChI=1S/C23H22BrNO2/c24-20-13-4-3-11-19(20)22(25-15-6-5-14-21(25)23(26)27)18-12-7-9-16-8-1-2-10-17(16)18/h1-4,7-13,21-22H,5-6,14-15H2,(H,26,27)
InChIKeyLZJYLUVXXSGJLQ-UHFFFAOYSA-N
MW424.34 g/mol
LogP5.63
Rot. Bonds4

About 1-[(2-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid

1-[(2-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid (PubChem CID 3481249) has the molecular formula C23H22BrNO2 and a molecular weight of 424.34 g/mol. Its IUPAC name is 1-[(2-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
PubChem CID3481249
Molecular FormulaC23H22BrNO2
Molecular Weight424.34 g/mol
Exact Mass423.08
IUPAC Name1-[(2-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccccc1Br)c1cccc2ccccc12
InChIInChI=1S/C23H22BrNO2/c24-20-13-4-3-11-19(20)22(25-15-6-5-14-21(25)23(26)27)18-12-7-9-16-8-1-2-10-17(16)18/h1-4,7-13,21-22H,5-6,14-15H2,(H,26,27)
InChIKeyLZJYLUVXXSGJLQ-UHFFFAOYSA-N
XLogP5.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.34
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 4563543
1-[1-benzothiophen-2-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid
CID 4542045
1-[(4-methylphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3938794
1-[(5-bromothiophen-2-yl)-naphthalen-1-ylmethyl]pyrrolidine-2-carboxylic acid
CID 5211715
1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3991262
1-[(2-bromophenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4645685
1-[(2-bromophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 4539398
1-[(2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4683432
1-[(2-bromophenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4216050
1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid
CID 3665581
1-[(2-bromophenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 4527741
1-[(2-bromophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4579342

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid (CID 3481249) is 1-[(2-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1ccccc1Br)c1cccc2ccccc12.
What is the InChIKey of 1-[(2-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid?
The InChIKey is LZJYLUVXXSGJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO2/c24-20-13-4-3-11-19(20)22(25-15-6-5-14-21(25)23(26)27)18-12-7-9-16-8-1-2-10-17(16)18/h1-4,7-13,21-22H,5-6,14-15H2,(H,26,27).
What are the key properties of 1-[(2-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid?
1-[(2-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid has a molecular weight of 424.34 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3481249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).