1-octan-2-yl-3-propylpiperidine-3-carboxylic acid

C17H33NO2 — CID 65069079

IUPAC1-octan-2-yl-3-propylpiperidine-3-carboxylic acid
SMILESCCCCCCC(C)N1CCCC(CCC)(C(=O)O)C1
InChIInChI=1S/C17H33NO2/c1-4-6-7-8-10-15(3)18-13-9-12-17(14-18,11-5-2)16(19)20/h15H,4-14H2,1-3H3,(H,19,20)
InChIKeyWQYRQQZZMCOHRP-UHFFFAOYSA-N
MW283.46 g/mol
LogP4.31
Rot. Bonds9

About 1-octan-2-yl-3-propylpiperidine-3-carboxylic acid

1-octan-2-yl-3-propylpiperidine-3-carboxylic acid (PubChem CID 65069079) has the molecular formula C17H33NO2 and a molecular weight of 283.46 g/mol. Its IUPAC name is 1-octan-2-yl-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-octan-2-yl-3-propylpiperidine-3-carboxylic acid
PubChem CID65069079
Molecular FormulaC17H33NO2
Molecular Weight283.46 g/mol
Exact Mass283.25
IUPAC Name1-octan-2-yl-3-propylpiperidine-3-carboxylic acid
SMILESCCCCCCC(C)N1CCCC(CCC)(C(=O)O)C1
InChIInChI=1S/C17H33NO2/c1-4-6-7-8-10-15(3)18-13-9-12-17(14-18,11-5-2)16(19)20/h15H,4-14H2,1-3H3,(H,19,20)
InChIKeyWQYRQQZZMCOHRP-UHFFFAOYSA-N
XLogP4.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-pentan-2-ylpiperidine-3-carboxylic acid
CID 65069025
1-(4-methylpentyl)-3-propylpiperidine-3-carboxylic acid
CID 83158038
1-(3-methylbutan-2-yl)-3-propylpyrrolidine-3-carboxylic acid
CID 65064430
1-dodecan-2-ylpyrrolidine
CID 70871228
1-[1-(furan-2-yl)ethyl]-3-propylpiperidine-3-carboxylic acid
CID 65068786
1-(1-amino-1-oxopropan-2-yl)-3-propylpyrrolidine-3-carboxylic acid
CID 63148765
1-acetyl-3-propylpiperidine-3-carboxylic acid
CID 63134362
1-(2,6-dimethylheptan-4-yl)-3-propylpyrrolidine-3-carboxylic acid
CID 114866937
1-[butyl(ethyl)carbamoyl]-3-propylpiperidine-3-carboxylic acid
CID 63135500
3-propyl-1-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxylic acid
CID 63140519
3,3-dimethyl-1-pentan-2-ylpiperidine
CID 59678340
1-[2-oxo-2-(propan-2-ylamino)ethyl]-3-propylpiperidine-3-carboxylic acid
CID 63140844

Frequently Asked Questions

What is the IUPAC name of 1-octan-2-yl-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of 1-octan-2-yl-3-propylpiperidine-3-carboxylic acid (CID 65069079) is 1-octan-2-yl-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-octan-2-yl-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-octan-2-yl-3-propylpiperidine-3-carboxylic acid is CCCCCCC(C)N1CCCC(CCC)(C(=O)O)C1.
What is the InChIKey of 1-octan-2-yl-3-propylpiperidine-3-carboxylic acid?
The InChIKey is WQYRQQZZMCOHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO2/c1-4-6-7-8-10-15(3)18-13-9-12-17(14-18,11-5-2)16(19)20/h15H,4-14H2,1-3H3,(H,19,20).
What are the key properties of 1-octan-2-yl-3-propylpiperidine-3-carboxylic acid?
1-octan-2-yl-3-propylpiperidine-3-carboxylic acid has a molecular weight of 283.46 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octan-2-yl-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 65069079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).