(E)-3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]prop-2-enoic acid

C9H15NO4 — CID 131243856

IUPAC(E)-3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/N1CCC(O)(CO)CC1
InChIInChI=1S/C9H15NO4/c11-7-9(14)2-5-10(6-3-9)4-1-8(12)13/h1,4,11,14H,2-3,5-7H2,(H,12,13)/b4-1+
InChIKeyJPSWNDGDWWVHKC-DAFODLJHSA-N
MW201.22 g/mol
LogP-0.60
Rot. Bonds3

About (E)-3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]prop-2-enoic acid

(E)-3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]prop-2-enoic acid (PubChem CID 131243856) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is (E)-3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]prop-2-enoic acid
PubChem CID131243856
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name(E)-3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/N1CCC(O)(CO)CC1
InChIInChI=1S/C9H15NO4/c11-7-9(14)2-5-10(6-3-9)4-1-8(12)13/h1,4,11,14H,2-3,5-7H2,(H,12,13)/b4-1+
InChIKeyJPSWNDGDWWVHKC-DAFODLJHSA-N
XLogP-0.60
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-piperidin-1-ylprop-2-enoic acid
CID 21292232
(E)-3-(7,7-dimethyl-1-oxo-1,4-thiazepan-4-yl)prop-2-enoic acid
CID 131237495
3-(3,3-dimethylpiperidin-1-yl)prop-2-enoic acid
CID 79896883
2,2-difluoro-1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 130681789
4-(hydroxymethyl)-1-methylsulfonylpiperidin-4-ol
CID 130490728
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
3-[4-(methylcarbamoyl)piperidin-1-yl]prop-2-enoic acid
CID 79895989
4-(4,4-dihydroxypiperidin-1-yl)but-2-enoic acid
CID 57011311
4-[4-(chloromethyl)-4-(hydroxymethyl)piperidin-1-yl]but-2-enoic acid
CID 141258594
2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]acetonitrile
CID 130671976
(E)-but-2-enedioic acid;1,4-diazabicyclo[2.2.2]octane
CID 131851898
[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-pyrazol-1-ylcyclobutyl)methanone
CID 166313321

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]prop-2-enoic acid (CID 131243856) is (E)-3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]prop-2-enoic acid is O=C(O)/C=C/N1CCC(O)(CO)CC1.
What is the InChIKey of (E)-3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]prop-2-enoic acid?
The InChIKey is JPSWNDGDWWVHKC-DAFODLJHSA-N. The full InChI is InChI=1S/C9H15NO4/c11-7-9(14)2-5-10(6-3-9)4-1-8(12)13/h1,4,11,14H,2-3,5-7H2,(H,12,13)/b4-1+.
What are the key properties of (E)-3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]prop-2-enoic acid?
(E)-3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]prop-2-enoic acid has a molecular weight of 201.22 g/mol, XLogP of -0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]prop-2-enoic acid is sourced from PubChem (CID 131243856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).