4-[4-(chloromethyl)-4-(hydroxymethyl)piperidin-1-yl]but-2-enoic acid

C₁₁H₁₈ClNO₃ — CID 141258594

About 4-[4-(chloromethyl)-4-(hydroxymethyl)piperidin-1-yl]but-2-enoic acid

4-[4-(chloromethyl)-4-(hydroxymethyl)piperidin-1-yl]but-2-enoic acid (PubChem CID 141258594) has the molecular formula C₁₁H₁₈ClNO₃ and a molecular weight of 247.72 g/mol. Its IUPAC name is 4-[4-(chloromethyl)-4-(hydroxymethyl)piperidin-1-yl]but-2-enoic acid.

Molecular Properties

• Compound Name: 4-[4-(chloromethyl)-4-(hydroxymethyl)piperidin-1-yl]but-2-enoic acid
• PubChem CID: 141258594
• Molecular Formula: C₁₁H₁₈ClNO₃
• Molecular Weight: 247.72 g/mol
• Exact Mass: 247.10
• IUPAC Name: 4-[4-(chloromethyl)-4-(hydroxymethyl)piperidin-1-yl]but-2-enoic acid
• SMILES: O=C(O)C=CCN1CCC(CO)(CCl)CC1
• InChI: InChI=1S/C11H18ClNO3/c12-8-11(9-14)3-6-13(7-4-11)5-1-2-10(15)16/h1-2,14H,3-9H2,(H,15,16)
• InChIKey: AGMXFGDNTZXHIW-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	247.72
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(chloromethyl)-4-(hydroxymethyl)piperidin-1-yl]but-2-enoic acid?

The IUPAC name of 4-[4-(chloromethyl)-4-(hydroxymethyl)piperidin-1-yl]but-2-enoic acid (CID 141258594) is 4-[4-(chloromethyl)-4-(hydroxymethyl)piperidin-1-yl]but-2-enoic acid.

What is the SMILES notation for 4-[4-(chloromethyl)-4-(hydroxymethyl)piperidin-1-yl]but-2-enoic acid?

The canonical SMILES for 4-[4-(chloromethyl)-4-(hydroxymethyl)piperidin-1-yl]but-2-enoic acid is O=C(O)C=CCN1CCC(CO)(CCl)CC1.

What is the InChIKey of 4-[4-(chloromethyl)-4-(hydroxymethyl)piperidin-1-yl]but-2-enoic acid?

The InChIKey is AGMXFGDNTZXHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNO3/c12-8-11(9-14)3-6-13(7-4-11)5-1-2-10(15)16/h1-2,14H,3-9H2,(H,15,16).

What are the key properties of 4-[4-(chloromethyl)-4-(hydroxymethyl)piperidin-1-yl]but-2-enoic acid?

4-[4-(chloromethyl)-4-(hydroxymethyl)piperidin-1-yl]but-2-enoic acid has a molecular weight of 247.72 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(chloromethyl)-4-(hydroxymethyl)piperidin-1-yl]but-2-enoic acid is sourced from PubChem (CID 141258594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 141258594 — identifiers, structure, computed properties (public domain)

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