1-[(2-bromophenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid

C20H22BrNO2 — CID 4645685

IUPAC1-[(2-bromophenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCc1cccc(C(c2ccccc2Br)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C20H22BrNO2/c1-14-7-6-8-15(13-14)19(16-9-2-3-10-17(16)21)22-12-5-4-11-18(22)20(23)24/h2-3,6-10,13,18-19H,4-5,11-12H2,1H3,(H,23,24)
InChIKeyHNQRHKHEKWLSRG-UHFFFAOYSA-N
MW388.31 g/mol
LogP4.79
Rot. Bonds4

About 1-[(2-bromophenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid

1-[(2-bromophenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 4645685) has the molecular formula C20H22BrNO2 and a molecular weight of 388.31 g/mol. Its IUPAC name is 1-[(2-bromophenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromophenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID4645685
Molecular FormulaC20H22BrNO2
Molecular Weight388.31 g/mol
Exact Mass387.08
IUPAC Name1-[(2-bromophenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCc1cccc(C(c2ccccc2Br)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C20H22BrNO2/c1-14-7-6-8-15(13-14)19(16-9-2-3-10-17(16)21)22-12-5-4-11-18(22)20(23)24/h2-3,6-10,13,18-19H,4-5,11-12H2,1H3,(H,23,24)
InChIKeyHNQRHKHEKWLSRG-UHFFFAOYSA-N
XLogP4.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-bromophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 4539398
1-[(2-fluorophenyl)-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4242089
1-[(2-bromophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4579342
1-[(2-bromophenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4216050
1-[(5-fluoro-2-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 3946960
1-[(3-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3902047
1-[(2-bromophenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 4527741
1-[(2-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3481249
1-[(3-methylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3350055
1-[(4-ethylphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4307687
1-[(2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4683432
1-[(2-bromophenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5031430

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2-bromophenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid (CID 4645685) is 1-[(2-bromophenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-bromophenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-bromophenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid is Cc1cccc(C(c2ccccc2Br)N2CCCCC2C(=O)O)c1.
What is the InChIKey of 1-[(2-bromophenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is HNQRHKHEKWLSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO2/c1-14-7-6-8-15(13-14)19(16-9-2-3-10-17(16)21)22-12-5-4-11-18(22)20(23)24/h2-3,6-10,13,18-19H,4-5,11-12H2,1H3,(H,23,24).
What are the key properties of 1-[(2-bromophenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid?
1-[(2-bromophenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 388.31 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4645685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).