(1-methylpiperidin-1-ium-1-yl)methyl carbonate

C8H15NO3 — CID 166871618

IUPAC(1-methylpiperidin-1-ium-1-yl)methyl carbonate
SMILESC[N+]1(COC(=O)[O-])CCCCC1
InChIInChI=1S/C8H15NO3/c1-9(7-12-8(10)11)5-3-2-4-6-9/h2-7H2,1H3
InChIKeyRSPZLVNYAOCDTQ-UHFFFAOYSA-N
MW173.21 g/mol
LogP-0.07
Rot. Bonds2

About (1-methylpiperidin-1-ium-1-yl)methyl carbonate

(1-methylpiperidin-1-ium-1-yl)methyl carbonate (PubChem CID 166871618) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is (1-methylpiperidin-1-ium-1-yl)methyl carbonate.

Molecular Properties

Compound Name(1-methylpiperidin-1-ium-1-yl)methyl carbonate
PubChem CID166871618
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name(1-methylpiperidin-1-ium-1-yl)methyl carbonate
SMILESC[N+]1(COC(=O)[O-])CCCCC1
InChIInChI=1S/C8H15NO3/c1-9(7-12-8(10)11)5-3-2-4-6-9/h2-7H2,1H3
InChIKeyRSPZLVNYAOCDTQ-UHFFFAOYSA-N
XLogP-0.07
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-1-ium-1-yl)methyl carbonate?
The IUPAC name of (1-methylpiperidin-1-ium-1-yl)methyl carbonate (CID 166871618) is (1-methylpiperidin-1-ium-1-yl)methyl carbonate.
What is the SMILES notation for (1-methylpiperidin-1-ium-1-yl)methyl carbonate?
The canonical SMILES for (1-methylpiperidin-1-ium-1-yl)methyl carbonate is C[N+]1(COC(=O)[O-])CCCCC1.
What is the InChIKey of (1-methylpiperidin-1-ium-1-yl)methyl carbonate?
The InChIKey is RSPZLVNYAOCDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-9(7-12-8(10)11)5-3-2-4-6-9/h2-7H2,1H3.
What are the key properties of (1-methylpiperidin-1-ium-1-yl)methyl carbonate?
(1-methylpiperidin-1-ium-1-yl)methyl carbonate has a molecular weight of 173.21 g/mol, XLogP of -0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-1-ium-1-yl)methyl carbonate is sourced from PubChem (CID 166871618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).