1-(3-methylbut-2-enoyl)piperidine-2-carboxylic acid

C11H17NO3 — CID 43149208

IUPAC1-(3-methylbut-2-enoyl)piperidine-2-carboxylic acid
SMILESCC(C)=CC(=O)N1CCCCC1C(=O)O
InChIInChI=1S/C11H17NO3/c1-8(2)7-10(13)12-6-4-3-5-9(12)11(14)15/h7,9H,3-6H2,1-2H3,(H,14,15)
InChIKeyNFQWZUFZALUMDT-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.42
Rot. Bonds2

About 1-(3-methylbut-2-enoyl)piperidine-2-carboxylic acid

1-(3-methylbut-2-enoyl)piperidine-2-carboxylic acid (PubChem CID 43149208) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 1-(3-methylbut-2-enoyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylbut-2-enoyl)piperidine-2-carboxylic acid
PubChem CID43149208
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name1-(3-methylbut-2-enoyl)piperidine-2-carboxylic acid
SMILESCC(C)=CC(=O)N1CCCCC1C(=O)O
InChIInChI=1S/C11H17NO3/c1-8(2)7-10(13)12-6-4-3-5-9(12)11(14)15/h7,9H,3-6H2,1-2H3,(H,14,15)
InChIKeyNFQWZUFZALUMDT-UHFFFAOYSA-N
XLogP1.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-2-enoyl)piperidine-2-carboxylic acid?
The IUPAC name of 1-(3-methylbut-2-enoyl)piperidine-2-carboxylic acid (CID 43149208) is 1-(3-methylbut-2-enoyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-methylbut-2-enoyl)piperidine-2-carboxylic acid?
The canonical SMILES for 1-(3-methylbut-2-enoyl)piperidine-2-carboxylic acid is CC(C)=CC(=O)N1CCCCC1C(=O)O.
What is the InChIKey of 1-(3-methylbut-2-enoyl)piperidine-2-carboxylic acid?
The InChIKey is NFQWZUFZALUMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-8(2)7-10(13)12-6-4-3-5-9(12)11(14)15/h7,9H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 1-(3-methylbut-2-enoyl)piperidine-2-carboxylic acid?
1-(3-methylbut-2-enoyl)piperidine-2-carboxylic acid has a molecular weight of 211.26 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-2-enoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 43149208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).