1-tert-butyl-4-(iodomethyl)piperidin-1-ium-1-carboxylate

C11H20INO2 — CID 68637618

IUPAC1-tert-butyl-4-(iodomethyl)piperidin-1-ium-1-carboxylate
SMILESCC(C)(C)[N+]1(C(=O)[O-])CCC(CI)CC1
InChIInChI=1S/C11H20INO2/c1-11(2,3)13(10(14)15)6-4-9(8-12)5-7-13/h9H,4-8H2,1-3H3
InChIKeyULDYWQQWLGSXDX-UHFFFAOYSA-N
MW325.19 g/mol
LogP1.79
Rot. Bonds1

About 1-tert-butyl-4-(iodomethyl)piperidin-1-ium-1-carboxylate

1-tert-butyl-4-(iodomethyl)piperidin-1-ium-1-carboxylate (PubChem CID 68637618) has the molecular formula C11H20INO2 and a molecular weight of 325.19 g/mol. Its IUPAC name is 1-tert-butyl-4-(iodomethyl)piperidin-1-ium-1-carboxylate.

Molecular Properties

Compound Name1-tert-butyl-4-(iodomethyl)piperidin-1-ium-1-carboxylate
PubChem CID68637618
Molecular FormulaC11H20INO2
Molecular Weight325.19 g/mol
Exact Mass325.05
IUPAC Name1-tert-butyl-4-(iodomethyl)piperidin-1-ium-1-carboxylate
SMILESCC(C)(C)[N+]1(C(=O)[O-])CCC(CI)CC1
InChIInChI=1S/C11H20INO2/c1-11(2,3)13(10(14)15)6-4-9(8-12)5-7-13/h9H,4-8H2,1-3H3
InChIKeyULDYWQQWLGSXDX-UHFFFAOYSA-N
XLogP1.79
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(iodomethyl)piperidin-1-ium-1-carboxylate?
The IUPAC name of 1-tert-butyl-4-(iodomethyl)piperidin-1-ium-1-carboxylate (CID 68637618) is 1-tert-butyl-4-(iodomethyl)piperidin-1-ium-1-carboxylate.
What is the SMILES notation for 1-tert-butyl-4-(iodomethyl)piperidin-1-ium-1-carboxylate?
The canonical SMILES for 1-tert-butyl-4-(iodomethyl)piperidin-1-ium-1-carboxylate is CC(C)(C)[N+]1(C(=O)[O-])CCC(CI)CC1.
What is the InChIKey of 1-tert-butyl-4-(iodomethyl)piperidin-1-ium-1-carboxylate?
The InChIKey is ULDYWQQWLGSXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20INO2/c1-11(2,3)13(10(14)15)6-4-9(8-12)5-7-13/h9H,4-8H2,1-3H3.
What are the key properties of 1-tert-butyl-4-(iodomethyl)piperidin-1-ium-1-carboxylate?
1-tert-butyl-4-(iodomethyl)piperidin-1-ium-1-carboxylate has a molecular weight of 325.19 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(iodomethyl)piperidin-1-ium-1-carboxylate is sourced from PubChem (CID 68637618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).