1-tert-butyl-3,3-dimethylpiperidine-4-carboxylic acid

C12H23NO2 — CID 117024585

IUPAC1-tert-butyl-3,3-dimethylpiperidine-4-carboxylic acid
SMILESCC1(C)CN(C(C)(C)C)CCC1C(=O)O
InChIInChI=1S/C12H23NO2/c1-11(2,3)13-7-6-9(10(14)15)12(4,5)8-13/h9H,6-8H2,1-5H3,(H,14,15)
InChIKeyWHZNTKFWBWLNPM-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.22
Rot. Bonds1

About 1-tert-butyl-3,3-dimethylpiperidine-4-carboxylic acid

1-tert-butyl-3,3-dimethylpiperidine-4-carboxylic acid (PubChem CID 117024585) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-tert-butyl-3,3-dimethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-3,3-dimethylpiperidine-4-carboxylic acid
PubChem CID117024585
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name1-tert-butyl-3,3-dimethylpiperidine-4-carboxylic acid
SMILESCC1(C)CN(C(C)(C)C)CCC1C(=O)O
InChIInChI=1S/C12H23NO2/c1-11(2,3)13-7-6-9(10(14)15)12(4,5)8-13/h9H,6-8H2,1-5H3,(H,14,15)
InChIKeyWHZNTKFWBWLNPM-UHFFFAOYSA-N
XLogP2.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Methylpiperidine-4-carboxylic acid
CID 2736939
1-Isopropylpiperidine-4-Carboxylic Acid
CID 6484187
1-Propylpiperidine-4-carboxylic acid hydrochloride
CID 43810467
1-Ethylpiperidine-4-carboxylic acid hydrochloride
CID 45075030
1-(Propan-2-yl)piperidine-4-carboxylic acid hydrochloride
CID 45075031
1,4-Dimethylpiperidine-4-carboxylic acid hydrochloride
CID 45595338
4-Carboxy-1,1-Dimethylpiperidin-1-Ium
CID 71385008
1-Ethylpiperidine-4-carboxylic acid
CID 18783773
1-Propylpiperidine-4-carboxylic acid
CID 16228244
2-Methyl-2-(1-methylpiperidin-3-yl)propanoic acid hydrochloride
CID 119031002
5-Trimethyl-4-piperidinecarboxylic acid
CID 83905880
1,4-Dimethylpiperidine-4-carboxylic acid
CID 20095409

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,3-dimethylpiperidine-4-carboxylic acid?
The IUPAC name of 1-tert-butyl-3,3-dimethylpiperidine-4-carboxylic acid (CID 117024585) is 1-tert-butyl-3,3-dimethylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-3,3-dimethylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-tert-butyl-3,3-dimethylpiperidine-4-carboxylic acid is CC1(C)CN(C(C)(C)C)CCC1C(=O)O.
What is the InChIKey of 1-tert-butyl-3,3-dimethylpiperidine-4-carboxylic acid?
The InChIKey is WHZNTKFWBWLNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-11(2,3)13-7-6-9(10(14)15)12(4,5)8-13/h9H,6-8H2,1-5H3,(H,14,15).
What are the key properties of 1-tert-butyl-3,3-dimethylpiperidine-4-carboxylic acid?
1-tert-butyl-3,3-dimethylpiperidine-4-carboxylic acid has a molecular weight of 213.32 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,3-dimethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 117024585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).