3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate chloride

C15H26ClNO4 — CID 18458356

IUPAC3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate chloride
SMILESCC(C)C(O)(C(=O)OCC1=CC[NH+]2CCCC12)C(C)O.[Cl-]
InChIInChI=1S/C15H25NO4.ClH/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16;/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3;1H
InChIKeyIAZXZAXZQOMXBB-UHFFFAOYSA-N
MW319.83 g/mol
LogP-3.71
Rot. Bonds5

About 3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate chloride

3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate chloride (PubChem CID 18458356) has the molecular formula C15H26ClNO4 and a molecular weight of 319.83 g/mol. Its IUPAC name is 3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate chloride.

Molecular Properties

Compound Name3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate chloride
PubChem CID18458356
Molecular FormulaC15H26ClNO4
Molecular Weight319.83 g/mol
Exact Mass319.16
IUPAC Name3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate chloride
SMILESCC(C)C(O)(C(=O)OCC1=CC[NH+]2CCCC12)C(C)O.[Cl-]
InChIInChI=1S/C15H25NO4.ClH/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16;/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3;1H
InChIKeyIAZXZAXZQOMXBB-UHFFFAOYSA-N
XLogP-3.71
TPSA71.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.83
LogP ≤ 5-3.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate chloride?
The IUPAC name of 3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate chloride (CID 18458356) is 3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate chloride.
What is the SMILES notation for 3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate chloride?
The canonical SMILES for 3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate chloride is CC(C)C(O)(C(=O)OCC1=CC[NH+]2CCCC12)C(C)O.[Cl-].
What is the InChIKey of 3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate chloride?
The InChIKey is IAZXZAXZQOMXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4.ClH/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16;/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3;1H.
What are the key properties of 3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate chloride?
3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate chloride has a molecular weight of 319.83 g/mol, XLogP of -3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate chloride is sourced from PubChem (CID 18458356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).