2-butyl-4-formylpiperidine-1-carboxylic acid

C11H19NO3 — CID 87845184

IUPAC2-butyl-4-formylpiperidine-1-carboxylic acid
SMILESCCCCC1CC(C=O)CCN1C(=O)O
InChIInChI=1S/C11H19NO3/c1-2-3-4-10-7-9(8-13)5-6-12(10)11(14)15/h8-10H,2-7H2,1H3,(H,14,15)
InChIKeyLDKLLRMDUAELSC-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.13
Rot. Bonds4

About 2-butyl-4-formylpiperidine-1-carboxylic acid

2-butyl-4-formylpiperidine-1-carboxylic acid (PubChem CID 87845184) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-butyl-4-formylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-butyl-4-formylpiperidine-1-carboxylic acid
PubChem CID87845184
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name2-butyl-4-formylpiperidine-1-carboxylic acid
SMILESCCCCC1CC(C=O)CCN1C(=O)O
InChIInChI=1S/C11H19NO3/c1-2-3-4-10-7-9(8-13)5-6-12(10)11(14)15/h8-10H,2-7H2,1H3,(H,14,15)
InChIKeyLDKLLRMDUAELSC-UHFFFAOYSA-N
XLogP2.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-butyl-4-formylpiperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-formylpiperidine-1-carboxylic acid?
The IUPAC name of 2-butyl-4-formylpiperidine-1-carboxylic acid (CID 87845184) is 2-butyl-4-formylpiperidine-1-carboxylic acid.
What is the SMILES notation for 2-butyl-4-formylpiperidine-1-carboxylic acid?
The canonical SMILES for 2-butyl-4-formylpiperidine-1-carboxylic acid is CCCCC1CC(C=O)CCN1C(=O)O.
What is the InChIKey of 2-butyl-4-formylpiperidine-1-carboxylic acid?
The InChIKey is LDKLLRMDUAELSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-2-3-4-10-7-9(8-13)5-6-12(10)11(14)15/h8-10H,2-7H2,1H3,(H,14,15).
What are the key properties of 2-butyl-4-formylpiperidine-1-carboxylic acid?
2-butyl-4-formylpiperidine-1-carboxylic acid has a molecular weight of 213.28 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-formylpiperidine-1-carboxylic acid is sourced from PubChem (CID 87845184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).