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

C19H21BrN2O2 — CID 5007255

IUPAC1-[(2-bromophenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-4-carboxylic acid
SMILESCc1cnccc1C(c1ccccc1Br)N1CCC(C(=O)O)CC1
InChIInChI=1S/C19H21BrN2O2/c1-13-12-21-9-6-15(13)18(16-4-2-3-5-17(16)20)22-10-7-14(8-11-22)19(23)24/h2-6,9,12,14,18H,7-8,10-11H2,1H3,(H,23,24)
InChIKeySPZRDQGEXJPFDF-UHFFFAOYSA-N
MW389.29 g/mol
LogP4.04
Rot. Bonds4

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

1-[(2-bromophenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-4-carboxylic acid (PubChem CID 5007255) has the molecular formula C19H21BrN2O2 and a molecular weight of 389.29 g/mol. Its IUPAC name is 1-[(2-bromophenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromophenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-4-carboxylic acid
PubChem CID5007255
Molecular FormulaC19H21BrN2O2
Molecular Weight389.29 g/mol
Exact Mass388.08
IUPAC Name1-[(2-bromophenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-4-carboxylic acid
SMILESCc1cnccc1C(c1ccccc1Br)N1CCC(C(=O)O)CC1
InChIInChI=1S/C19H21BrN2O2/c1-13-12-21-9-6-15(13)18(16-4-2-3-5-17(16)20)22-10-7-14(8-11-22)19(23)24/h2-6,9,12,14,18H,7-8,10-11H2,1H3,(H,23,24)
InChIKeySPZRDQGEXJPFDF-UHFFFAOYSA-N
XLogP4.04
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[bis(2-bromophenyl)methyl]piperidine-4-carboxylic acid
CID 4285852
1-[(3-methyl-4-pyridinyl)-pyridin-3-ylmethyl]piperidine-4-carboxylic acid
CID 4236669
1-[(3-methyl-4-pyridinyl)-thiophen-3-ylmethyl]piperidine-4-carboxylic acid
CID 3914852
1-[(2-bromophenyl)-(4-propan-2-ylphenyl)methyl]piperidine-4-carboxylic acid
CID 5138968
1-[(2-methylphenyl)-quinolin-4-ylmethyl]piperidine-4-carboxylic acid
CID 3264947
1-[(2-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4031510
1-[1,3-benzothiazol-2-yl-(2-bromophenyl)methyl]piperidine-4-carboxylic acid
CID 4019074
1-[(4-fluorophenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4693784
1-[(2-methylphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid
CID 5136944
1-[(3,5-dimethylphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4043880
1-[(3-methyl-2-pyridinyl)-pyridin-3-ylmethyl]piperidine-4-carboxylic acid
CID 5091843
1-[(2,4-dimethylphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3566266

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-bromophenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-4-carboxylic acid (CID 5007255) is 1-[(2-bromophenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-bromophenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-bromophenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-4-carboxylic acid is Cc1cnccc1C(c1ccccc1Br)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(2-bromophenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is SPZRDQGEXJPFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O2/c1-13-12-21-9-6-15(13)18(16-4-2-3-5-17(16)20)22-10-7-14(8-11-22)19(23)24/h2-6,9,12,14,18H,7-8,10-11H2,1H3,(H,23,24).
What are the key properties of 1-[(2-bromophenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-4-carboxylic acid?
1-[(2-bromophenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 389.29 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 5007255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).