1-tert-butylpiperidine-4,4-dicarboxylic acid

C11H19NO4 — CID 117007985

IUPAC1-tert-butylpiperidine-4,4-dicarboxylic acid
SMILESCC(C)(C)N1CCC(C(=O)O)(C(=O)O)CC1
InChIInChI=1S/C11H19NO4/c1-10(2,3)12-6-4-11(5-7-12,8(13)14)9(15)16/h4-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyVHCCDGOVSIVHHQ-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.04
Rot. Bonds2

About 1-tert-butylpiperidine-4,4-dicarboxylic acid

1-tert-butylpiperidine-4,4-dicarboxylic acid (PubChem CID 117007985) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-tert-butylpiperidine-4,4-dicarboxylic acid.

Molecular Properties

Compound Name1-tert-butylpiperidine-4,4-dicarboxylic acid
PubChem CID117007985
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name1-tert-butylpiperidine-4,4-dicarboxylic acid
SMILESCC(C)(C)N1CCC(C(=O)O)(C(=O)O)CC1
InChIInChI=1S/C11H19NO4/c1-10(2,3)12-6-4-11(5-7-12,8(13)14)9(15)16/h4-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyVHCCDGOVSIVHHQ-UHFFFAOYSA-N
XLogP1.04
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-tert-butylpiperidine-4,4-dicarboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-tert-butyl-4-methoxypiperidine-4-carboxylic acid
CID 105468787
1-tert-butyl-4-(fluoromethyl)piperidine-4-carboxylic acid
CID 115030206
(4-amino-1-tert-butylpiperidin-4-yl)methanol
CID 3742222
1-(7-tert-butyl-2,7-diazaspiro[3.5]nonan-2-yl)-2,2-dimethylpropan-1-one
CID 176737009
1-tert-butyl-4-ethylpiperidin-4-ol
CID 58889957
1-(4-tert-butylpiperazin-1-yl)ethanone
CID 20580594
tert-butyl 7-tert-butyl-1,7-diazaspiro[3.5]nonane-1-carboxylate
CID 134506707
1-[1-tert-butyl-4-(ethylamino)piperidin-4-yl]ethanone
CID 129060789
1-[1-tert-butyl-4-(methoxymethyl)piperidin-4-yl]ethanone
CID 118309199
2-(2-tert-butyl-2,8-diazaspiro[4.5]decan-8-yl)acetic acid
CID 138746899
1-tert-butyl-4-(2,2-dimethylpropyl)piperidin-4-ol
CID 58993905
N-(1-tert-butyl-4-phenylpiperidin-4-yl)acetamide
CID 20752804

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylpiperidine-4,4-dicarboxylic acid?
The IUPAC name of 1-tert-butylpiperidine-4,4-dicarboxylic acid (CID 117007985) is 1-tert-butylpiperidine-4,4-dicarboxylic acid.
What is the SMILES notation for 1-tert-butylpiperidine-4,4-dicarboxylic acid?
The canonical SMILES for 1-tert-butylpiperidine-4,4-dicarboxylic acid is CC(C)(C)N1CCC(C(=O)O)(C(=O)O)CC1.
What is the InChIKey of 1-tert-butylpiperidine-4,4-dicarboxylic acid?
The InChIKey is VHCCDGOVSIVHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-10(2,3)12-6-4-11(5-7-12,8(13)14)9(15)16/h4-7H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 1-tert-butylpiperidine-4,4-dicarboxylic acid?
1-tert-butylpiperidine-4,4-dicarboxylic acid has a molecular weight of 229.28 g/mol, XLogP of 1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylpiperidine-4,4-dicarboxylic acid is sourced from PubChem (CID 117007985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).