(1-methanidylpiperidin-1-ium-4-yl) N-methylcarbamate

C8H16N2O2 — CID 21029913

IUPAC(1-methanidylpiperidin-1-ium-4-yl) N-methylcarbamate
SMILES[CH2-][NH+]1CCC(OC(=O)NC)CC1
InChIInChI=1S/C8H16N2O2/c1-9-8(11)12-7-3-5-10(2)6-4-7/h7,10H,2-6H2,1H3,(H,9,11)
InChIKeyWMSQQTZOEXDWMA-UHFFFAOYSA-N
MW172.23 g/mol
LogP-0.82
Rot. Bonds1

About (1-methanidylpiperidin-1-ium-4-yl) N-methylcarbamate

(1-methanidylpiperidin-1-ium-4-yl) N-methylcarbamate (PubChem CID 21029913) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is (1-methanidylpiperidin-1-ium-4-yl) N-methylcarbamate.

Molecular Properties

Compound Name(1-methanidylpiperidin-1-ium-4-yl) N-methylcarbamate
PubChem CID21029913
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name(1-methanidylpiperidin-1-ium-4-yl) N-methylcarbamate
SMILES[CH2-][NH+]1CCC(OC(=O)NC)CC1
InChIInChI=1S/C8H16N2O2/c1-9-8(11)12-7-3-5-10(2)6-4-7/h7,10H,2-6H2,1H3,(H,9,11)
InChIKeyWMSQQTZOEXDWMA-UHFFFAOYSA-N
XLogP-0.82
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methanidylpiperidin-1-ium-4-yl) N-methylcarbamate?
The IUPAC name of (1-methanidylpiperidin-1-ium-4-yl) N-methylcarbamate (CID 21029913) is (1-methanidylpiperidin-1-ium-4-yl) N-methylcarbamate.
What is the SMILES notation for (1-methanidylpiperidin-1-ium-4-yl) N-methylcarbamate?
The canonical SMILES for (1-methanidylpiperidin-1-ium-4-yl) N-methylcarbamate is [CH2-][NH+]1CCC(OC(=O)NC)CC1.
What is the InChIKey of (1-methanidylpiperidin-1-ium-4-yl) N-methylcarbamate?
The InChIKey is WMSQQTZOEXDWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-9-8(11)12-7-3-5-10(2)6-4-7/h7,10H,2-6H2,1H3,(H,9,11).
What are the key properties of (1-methanidylpiperidin-1-ium-4-yl) N-methylcarbamate?
(1-methanidylpiperidin-1-ium-4-yl) N-methylcarbamate has a molecular weight of 172.23 g/mol, XLogP of -0.82, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methanidylpiperidin-1-ium-4-yl) N-methylcarbamate is sourced from PubChem (CID 21029913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).