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'}

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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).