1-[(3-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid

C23H22BrNO2 — CID 4563543

IUPAC1-[(3-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1cccc(Br)c1)c1cccc2ccccc12
InChIInChI=1S/C23H22BrNO2/c24-18-10-5-9-17(15-18)22(25-14-4-3-13-21(25)23(26)27)20-12-6-8-16-7-1-2-11-19(16)20/h1-2,5-12,15,21-22H,3-4,13-14H2,(H,26,27)
InChIKeyADOVSBIJRIBKCH-UHFFFAOYSA-N
MW424.34 g/mol
LogP5.63
Rot. Bonds4

About 1-[(3-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid

1-[(3-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid (PubChem CID 4563543) has the molecular formula C23H22BrNO2 and a molecular weight of 424.34 g/mol. Its IUPAC name is 1-[(3-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
PubChem CID4563543
Molecular FormulaC23H22BrNO2
Molecular Weight424.34 g/mol
Exact Mass423.08
IUPAC Name1-[(3-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1cccc(Br)c1)c1cccc2ccccc12
InChIInChI=1S/C23H22BrNO2/c24-18-10-5-9-17(15-18)22(25-14-4-3-13-21(25)23(26)27)20-12-6-8-16-7-1-2-11-19(16)20/h1-2,5-12,15,21-22H,3-4,13-14H2,(H,26,27)
InChIKeyADOVSBIJRIBKCH-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-[1-benzothiophen-3-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 5217121
1-[(2-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3481249
1-[(4-methylphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3938794
1-[(3-bromophenyl)-quinolin-4-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3528715
1-[isoquinolin-6-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid
CID 3665581
1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3991262
1-[1,3-benzothiazol-2-yl-(3-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 3925536
1-[1-benzothiophen-2-yl(naphthalen-1-yl)methyl]piperidine-2-carboxylic acid
CID 4542045
1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3658747
1-[(2-bromophenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4645685
1-[(3-bromophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
CID 4033647
1-[(2-bromophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 4539398

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(3-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid (CID 4563543) is 1-[(3-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1cccc(Br)c1)c1cccc2ccccc12.
What is the InChIKey of 1-[(3-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid?
The InChIKey is ADOVSBIJRIBKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO2/c24-18-10-5-9-17(15-18)22(25-14-4-3-13-21(25)23(26)27)20-12-6-8-16-7-1-2-11-19(16)20/h1-2,5-12,15,21-22H,3-4,13-14H2,(H,26,27).
What are the key properties of 1-[(3-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid?
1-[(3-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-[(3-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4563543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).