4-pentyl-1-(piperidin-4-ylmethyl)pyrrolidine-3-carboxylic acid

C16H30N2O2 — CID 123461847

IUPAC4-pentyl-1-(piperidin-4-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESCCCCCC1CN(CC2CCNCC2)CC1C(=O)O
InChIInChI=1S/C16H30N2O2/c1-2-3-4-5-14-11-18(12-15(14)16(19)20)10-13-6-8-17-9-7-13/h13-15,17H,2-12H2,1H3,(H,19,20)
InChIKeyGAECJFLQHDWMJE-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.20
Rot. Bonds7

About 4-pentyl-1-(piperidin-4-ylmethyl)pyrrolidine-3-carboxylic acid

4-pentyl-1-(piperidin-4-ylmethyl)pyrrolidine-3-carboxylic acid (PubChem CID 123461847) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 4-pentyl-1-(piperidin-4-ylmethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-pentyl-1-(piperidin-4-ylmethyl)pyrrolidine-3-carboxylic acid
PubChem CID123461847
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name4-pentyl-1-(piperidin-4-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESCCCCCC1CN(CC2CCNCC2)CC1C(=O)O
InChIInChI=1S/C16H30N2O2/c1-2-3-4-5-14-11-18(12-15(14)16(19)20)10-13-6-8-17-9-7-13/h13-15,17H,2-12H2,1H3,(H,19,20)
InChIKeyGAECJFLQHDWMJE-UHFFFAOYSA-N
XLogP2.20
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pentyl-1-(piperidin-4-ylmethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-pentyl-1-(piperidin-4-ylmethyl)pyrrolidine-3-carboxylic acid (CID 123461847) is 4-pentyl-1-(piperidin-4-ylmethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-pentyl-1-(piperidin-4-ylmethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-pentyl-1-(piperidin-4-ylmethyl)pyrrolidine-3-carboxylic acid is CCCCCC1CN(CC2CCNCC2)CC1C(=O)O.
What is the InChIKey of 4-pentyl-1-(piperidin-4-ylmethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GAECJFLQHDWMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-2-3-4-5-14-11-18(12-15(14)16(19)20)10-13-6-8-17-9-7-13/h13-15,17H,2-12H2,1H3,(H,19,20).
What are the key properties of 4-pentyl-1-(piperidin-4-ylmethyl)pyrrolidine-3-carboxylic acid?
4-pentyl-1-(piperidin-4-ylmethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 282.43 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-1-(piperidin-4-ylmethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 123461847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).