1-tert-butyl-4-(chloromethyl)piperidin-1-ium-1,4-dicarboxylic acid

C12H21ClNO4+ — CID 68752322

IUPAC1-tert-butyl-4-(chloromethyl)piperidin-1-ium-1,4-dicarboxylic acid
SMILESCC(C)(C)[N+]1(C(=O)O)CCC(CCl)(C(=O)O)CC1
InChIInChI=1S/C12H20ClNO4/c1-11(2,3)14(10(17)18)6-4-12(8-13,5-7-14)9(15)16/h4-8H2,1-3H3,(H-,15,16,17,18)/p+1
InChIKeyFAALGUJHCGKRIE-UHFFFAOYSA-O
MW278.76 g/mol
LogP2.38
Rot. Bonds2

About 1-tert-butyl-4-(chloromethyl)piperidin-1-ium-1,4-dicarboxylic acid

1-tert-butyl-4-(chloromethyl)piperidin-1-ium-1,4-dicarboxylic acid (PubChem CID 68752322) has the molecular formula C12H21ClNO4+ and a molecular weight of 278.76 g/mol. Its IUPAC name is 1-tert-butyl-4-(chloromethyl)piperidin-1-ium-1,4-dicarboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-4-(chloromethyl)piperidin-1-ium-1,4-dicarboxylic acid
PubChem CID68752322
Molecular FormulaC12H21ClNO4+
Molecular Weight278.76 g/mol
Exact Mass278.12
IUPAC Name1-tert-butyl-4-(chloromethyl)piperidin-1-ium-1,4-dicarboxylic acid
SMILESCC(C)(C)[N+]1(C(=O)O)CCC(CCl)(C(=O)O)CC1
InChIInChI=1S/C12H20ClNO4/c1-11(2,3)14(10(17)18)6-4-12(8-13,5-7-14)9(15)16/h4-8H2,1-3H3,(H-,15,16,17,18)/p+1
InChIKeyFAALGUJHCGKRIE-UHFFFAOYSA-O
XLogP2.38
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(chloromethyl)piperidin-1-ium-1,4-dicarboxylic acid?
The IUPAC name of 1-tert-butyl-4-(chloromethyl)piperidin-1-ium-1,4-dicarboxylic acid (CID 68752322) is 1-tert-butyl-4-(chloromethyl)piperidin-1-ium-1,4-dicarboxylic acid.
What is the SMILES notation for 1-tert-butyl-4-(chloromethyl)piperidin-1-ium-1,4-dicarboxylic acid?
The canonical SMILES for 1-tert-butyl-4-(chloromethyl)piperidin-1-ium-1,4-dicarboxylic acid is CC(C)(C)[N+]1(C(=O)O)CCC(CCl)(C(=O)O)CC1.
What is the InChIKey of 1-tert-butyl-4-(chloromethyl)piperidin-1-ium-1,4-dicarboxylic acid?
The InChIKey is FAALGUJHCGKRIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H20ClNO4/c1-11(2,3)14(10(17)18)6-4-12(8-13,5-7-14)9(15)16/h4-8H2,1-3H3,(H-,15,16,17,18)/p+1.
What are the key properties of 1-tert-butyl-4-(chloromethyl)piperidin-1-ium-1,4-dicarboxylic acid?
1-tert-butyl-4-(chloromethyl)piperidin-1-ium-1,4-dicarboxylic acid has a molecular weight of 278.76 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(chloromethyl)piperidin-1-ium-1,4-dicarboxylic acid is sourced from PubChem (CID 68752322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).