1-[(5-bromo-3-pyridinyl)methyl]-3-propylpiperidine-3-carboxylic acid

C15H21BrN2O2 — CID 104800382

IUPAC1-[(5-bromo-3-pyridinyl)methyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(Cc2cncc(Br)c2)C1
InChIInChI=1S/C15H21BrN2O2/c1-2-4-15(14(19)20)5-3-6-18(11-15)10-12-7-13(16)9-17-8-12/h7-9H,2-6,10-11H2,1H3,(H,19,20)
InChIKeyKGSOKNNCBPATRJ-UHFFFAOYSA-N
MW341.25 g/mol
LogP3.31
Rot. Bonds5

About 1-[(5-bromo-3-pyridinyl)methyl]-3-propylpiperidine-3-carboxylic acid

1-[(5-bromo-3-pyridinyl)methyl]-3-propylpiperidine-3-carboxylic acid (PubChem CID 104800382) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 1-[(5-bromo-3-pyridinyl)methyl]-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-3-pyridinyl)methyl]-3-propylpiperidine-3-carboxylic acid
PubChem CID104800382
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name1-[(5-bromo-3-pyridinyl)methyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(Cc2cncc(Br)c2)C1
InChIInChI=1S/C15H21BrN2O2/c1-2-4-15(14(19)20)5-3-6-18(11-15)10-12-7-13(16)9-17-8-12/h7-9H,2-6,10-11H2,1H3,(H,19,20)
InChIKeyKGSOKNNCBPATRJ-UHFFFAOYSA-N
XLogP3.31
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromo-3-pyridinyl)methyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106979027
1-(furan-3-ylmethyl)-3-propylpiperidine-3-carboxylic acid
CID 65068552
1-[(3,4-dihydroxyphenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 65068460
1-[(4-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63141029
1-[(3-ethylimidazol-4-yl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 66134971
1-[(3-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63140936
(3R)-3-propyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 97115296
1-[(5-methyl-2-pyridinyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 81318757
1-[(5-bromothiophen-2-yl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 55166663
1-[(2-chloro-4-methylphenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 106865244
1-[(3,4-dichlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63148676
3-propyl-1-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic acid
CID 63140519

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-3-propylpiperidine-3-carboxylic acid (CID 104800382) is 1-[(5-bromo-3-pyridinyl)methyl]-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-3-pyridinyl)methyl]-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-3-pyridinyl)methyl]-3-propylpiperidine-3-carboxylic acid is CCCC1(C(=O)O)CCCN(Cc2cncc(Br)c2)C1.
What is the InChIKey of 1-[(5-bromo-3-pyridinyl)methyl]-3-propylpiperidine-3-carboxylic acid?
The InChIKey is KGSOKNNCBPATRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-2-4-15(14(19)20)5-3-6-18(11-15)10-12-7-13(16)9-17-8-12/h7-9H,2-6,10-11H2,1H3,(H,19,20).
What are the key properties of 1-[(5-bromo-3-pyridinyl)methyl]-3-propylpiperidine-3-carboxylic acid?
1-[(5-bromo-3-pyridinyl)methyl]-3-propylpiperidine-3-carboxylic acid has a molecular weight of 341.25 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-3-pyridinyl)methyl]-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 104800382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).