[1-(2-ethoxyethyl)-3-methylpiperidin-4-yl] acetate chloride

C12H23ClNO3- — CID 53314432

IUPAC[1-(2-ethoxyethyl)-3-methylpiperidin-4-yl] acetate chloride
SMILESCCOCCN1CCC(OC(C)=O)C(C)C1.[Cl-]
InChIInChI=1S/C12H23NO3.ClH/c1-4-15-8-7-13-6-5-12(10(2)9-13)16-11(3)14;/h10,12H,4-9H2,1-3H3;1H/p-1
InChIKeyQZVVRVDIRFJEMT-UHFFFAOYSA-M
MW264.77 g/mol
LogP-1.70
Rot. Bonds5

About [1-(2-ethoxyethyl)-3-methylpiperidin-4-yl] acetate chloride

[1-(2-ethoxyethyl)-3-methylpiperidin-4-yl] acetate chloride (PubChem CID 53314432) has the molecular formula C12H23ClNO3- and a molecular weight of 264.77 g/mol. Its IUPAC name is [1-(2-ethoxyethyl)-3-methylpiperidin-4-yl] acetate chloride.

Molecular Properties

Compound Name[1-(2-ethoxyethyl)-3-methylpiperidin-4-yl] acetate chloride
PubChem CID53314432
Molecular FormulaC12H23ClNO3-
Molecular Weight264.77 g/mol
Exact Mass264.14
IUPAC Name[1-(2-ethoxyethyl)-3-methylpiperidin-4-yl] acetate chloride
SMILESCCOCCN1CCC(OC(C)=O)C(C)C1.[Cl-]
InChIInChI=1S/C12H23NO3.ClH/c1-4-15-8-7-13-6-5-12(10(2)9-13)16-11(3)14;/h10,12H,4-9H2,1-3H3;1H/p-1
InChIKeyQZVVRVDIRFJEMT-UHFFFAOYSA-M
XLogP-1.70
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.77
LogP ≤ 5-1.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-ethoxyethyl)-3-methylpiperidin-4-yl] acetate chloride?
The IUPAC name of [1-(2-ethoxyethyl)-3-methylpiperidin-4-yl] acetate chloride (CID 53314432) is [1-(2-ethoxyethyl)-3-methylpiperidin-4-yl] acetate chloride.
What is the SMILES notation for [1-(2-ethoxyethyl)-3-methylpiperidin-4-yl] acetate chloride?
The canonical SMILES for [1-(2-ethoxyethyl)-3-methylpiperidin-4-yl] acetate chloride is CCOCCN1CCC(OC(C)=O)C(C)C1.[Cl-].
What is the InChIKey of [1-(2-ethoxyethyl)-3-methylpiperidin-4-yl] acetate chloride?
The InChIKey is QZVVRVDIRFJEMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H23NO3.ClH/c1-4-15-8-7-13-6-5-12(10(2)9-13)16-11(3)14;/h10,12H,4-9H2,1-3H3;1H/p-1.
What are the key properties of [1-(2-ethoxyethyl)-3-methylpiperidin-4-yl] acetate chloride?
[1-(2-ethoxyethyl)-3-methylpiperidin-4-yl] acetate chloride has a molecular weight of 264.77 g/mol, XLogP of -1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethoxyethyl)-3-methylpiperidin-4-yl] acetate chloride is sourced from PubChem (CID 53314432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).