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

C11H19NO3 — CID 22258792

IUPAC2-tert-butyl-4-formylpiperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(C=O)CCN1C(=O)O
InChIInChI=1S/C11H19NO3/c1-11(2,3)9-6-8(7-13)4-5-12(9)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)
InChIKeyQCAUXSBPQIVFNY-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.99
Rot. Bonds1

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

2-tert-butyl-4-formylpiperidine-1-carboxylic acid (PubChem CID 22258792) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-tert-butyl-4-formylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-formylpiperidine-1-carboxylic acid
PubChem CID22258792
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name2-tert-butyl-4-formylpiperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(C=O)CCN1C(=O)O
InChIInChI=1S/C11H19NO3/c1-11(2,3)9-6-8(7-13)4-5-12(9)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15)
InChIKeyQCAUXSBPQIVFNY-UHFFFAOYSA-N
XLogP1.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-formylpiperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-formylpiperidine-1-carboxylic acid (CID 22258792) is 2-tert-butyl-4-formylpiperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-formylpiperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-formylpiperidine-1-carboxylic acid is CC(C)(C)C1CC(C=O)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-formylpiperidine-1-carboxylic acid?
The InChIKey is QCAUXSBPQIVFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-11(2,3)9-6-8(7-13)4-5-12(9)10(14)15/h7-9H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 2-tert-butyl-4-formylpiperidine-1-carboxylic acid?
2-tert-butyl-4-formylpiperidine-1-carboxylic acid has a molecular weight of 213.28 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-formylpiperidine-1-carboxylic acid is sourced from PubChem (CID 22258792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).