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

C11H18ClNO3 — CID 141258594

IUPAC4-[4-(chloromethyl)-4-(hydroxymethyl)piperidin-1-yl]but-2-enoic acid
SMILESO=C(O)C=CCN1CCC(CO)(CCl)CC1
InChIInChI=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)
InChIKeyAGMXFGDNTZXHIW-UHFFFAOYSA-N
MW247.72 g/mol
LogP0.94
Rot. Bonds5

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 Name4-[4-(chloromethyl)-4-(hydroxymethyl)piperidin-1-yl]but-2-enoic acid
PubChem CID141258594
Molecular FormulaC11H18ClNO3
Molecular Weight247.72 g/mol
Exact Mass247.10
IUPAC Name4-[4-(chloromethyl)-4-(hydroxymethyl)piperidin-1-yl]but-2-enoic acid
SMILESO=C(O)C=CCN1CCC(CO)(CCl)CC1
InChIInChI=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)
InChIKeyAGMXFGDNTZXHIW-UHFFFAOYSA-N
XLogP0.94
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4,4-dihydroxypiperidin-1-yl)but-2-enoic acid
CID 57011311
(E)-4-morpholin-4-ylbut-2-enoic acid
CID 22466617
(E)-4-(4-ethylpiperazin-1-yl)but-2-enoic acid;hydrochloride
CID 138617521
[1-(chloromethyl)cyclopropyl]methanol
CID 12920386
4-(3,3-dimethylmorpholin-4-yl)but-2-enoic acid
CID 76940682
4-(4-ethylpiperidin-1-yl)but-2-enoic acid
CID 76940583
(E)-4-(1,4-diazepan-1-yl)but-2-enoic acid
CID 62343930
ethyl (E)-4-(4,4-diethylpiperidin-1-yl)but-2-enoate
CID 80549192
(E)-4-(4-hydroxy-4-methylpiperidin-1-yl)-N-methylbut-2-enamide
CID 170331875
4-(4-methoxypiperidin-1-yl)but-2-enoic acid
CID 76940476
4-(4-tert-butylpiperidin-1-yl)but-2-enoic acid
CID 76940590
(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoic acid
CID 130283749

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).