1-but-3-en-2-yl-3-propylpiperidine-3-carboxylic acid

C13H23NO2 — CID 63137584

IUPAC1-but-3-en-2-yl-3-propylpiperidine-3-carboxylic acid
SMILESC=CC(C)N1CCCC(CCC)(C(=O)O)C1
InChIInChI=1S/C13H23NO2/c1-4-7-13(12(15)16)8-6-9-14(10-13)11(3)5-2/h5,11H,2,4,6-10H2,1,3H3,(H,15,16)
InChIKeyBGLHILPFPCMPQC-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.53
Rot. Bonds5

About 1-but-3-en-2-yl-3-propylpiperidine-3-carboxylic acid

1-but-3-en-2-yl-3-propylpiperidine-3-carboxylic acid (PubChem CID 63137584) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 1-but-3-en-2-yl-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-but-3-en-2-yl-3-propylpiperidine-3-carboxylic acid
PubChem CID63137584
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name1-but-3-en-2-yl-3-propylpiperidine-3-carboxylic acid
SMILESC=CC(C)N1CCCC(CCC)(C(=O)O)C1
InChIInChI=1S/C13H23NO2/c1-4-7-13(12(15)16)8-6-9-14(10-13)11(3)5-2/h5,11H,2,4,6-10H2,1,3H3,(H,15,16)
InChIKeyBGLHILPFPCMPQC-UHFFFAOYSA-N
XLogP2.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-en-2-yl-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of 1-but-3-en-2-yl-3-propylpiperidine-3-carboxylic acid (CID 63137584) is 1-but-3-en-2-yl-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-but-3-en-2-yl-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-but-3-en-2-yl-3-propylpiperidine-3-carboxylic acid is C=CC(C)N1CCCC(CCC)(C(=O)O)C1.
What is the InChIKey of 1-but-3-en-2-yl-3-propylpiperidine-3-carboxylic acid?
The InChIKey is BGLHILPFPCMPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-4-7-13(12(15)16)8-6-9-14(10-13)11(3)5-2/h5,11H,2,4,6-10H2,1,3H3,(H,15,16).
What are the key properties of 1-but-3-en-2-yl-3-propylpiperidine-3-carboxylic acid?
1-but-3-en-2-yl-3-propylpiperidine-3-carboxylic acid has a molecular weight of 225.33 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-en-2-yl-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63137584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).