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

C12H21NO2 — CID 63137520

IUPAC1-but-3-en-2-yl-3-ethylpiperidine-3-carboxylic acid
SMILESC=CC(C)N1CCCC(CC)(C(=O)O)C1
InChIInChI=1S/C12H21NO2/c1-4-10(3)13-8-6-7-12(5-2,9-13)11(14)15/h4,10H,1,5-9H2,2-3H3,(H,14,15)
InChIKeyNIYWKVBAHQZINM-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.14
Rot. Bonds4

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

1-but-3-en-2-yl-3-ethylpiperidine-3-carboxylic acid (PubChem CID 63137520) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 1-but-3-en-2-yl-3-ethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-but-3-en-2-yl-3-ethylpiperidine-3-carboxylic acid
PubChem CID63137520
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name1-but-3-en-2-yl-3-ethylpiperidine-3-carboxylic acid
SMILESC=CC(C)N1CCCC(CC)(C(=O)O)C1
InChIInChI=1S/C12H21NO2/c1-4-10(3)13-8-6-7-12(5-2,9-13)11(14)15/h4,10H,1,5-9H2,2-3H3,(H,14,15)
InChIKeyNIYWKVBAHQZINM-UHFFFAOYSA-N
XLogP2.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.14
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-ethylpiperidine-3-carboxylic acid?
The IUPAC name of 1-but-3-en-2-yl-3-ethylpiperidine-3-carboxylic acid (CID 63137520) is 1-but-3-en-2-yl-3-ethylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-but-3-en-2-yl-3-ethylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-but-3-en-2-yl-3-ethylpiperidine-3-carboxylic acid is C=CC(C)N1CCCC(CC)(C(=O)O)C1.
What is the InChIKey of 1-but-3-en-2-yl-3-ethylpiperidine-3-carboxylic acid?
The InChIKey is NIYWKVBAHQZINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-4-10(3)13-8-6-7-12(5-2,9-13)11(14)15/h4,10H,1,5-9H2,2-3H3,(H,14,15).
What are the key properties of 1-but-3-en-2-yl-3-ethylpiperidine-3-carboxylic acid?
1-but-3-en-2-yl-3-ethylpiperidine-3-carboxylic acid has a molecular weight of 211.30 g/mol, XLogP of 2.14, 4 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-ethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63137520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).