4-(4,4-dihydroxypiperidin-1-yl)but-2-enoic acid

C9H15NO4 — CID 57011311

IUPAC4-(4,4-dihydroxypiperidin-1-yl)but-2-enoic acid
SMILESO=C(O)C=CCN1CCC(O)(O)CC1
InChIInChI=1S/C9H15NO4/c11-8(12)2-1-5-10-6-3-9(13,14)4-7-10/h1-2,13-14H,3-7H2,(H,11,12)
InChIKeyCFVIZQQTKVXWRB-UHFFFAOYSA-N
MW201.22 g/mol
LogP-0.60
Rot. Bonds3

About 4-(4,4-dihydroxypiperidin-1-yl)but-2-enoic acid

4-(4,4-dihydroxypiperidin-1-yl)but-2-enoic acid (PubChem CID 57011311) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is 4-(4,4-dihydroxypiperidin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name4-(4,4-dihydroxypiperidin-1-yl)but-2-enoic acid
PubChem CID57011311
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name4-(4,4-dihydroxypiperidin-1-yl)but-2-enoic acid
SMILESO=C(O)C=CCN1CCC(O)(O)CC1
InChIInChI=1S/C9H15NO4/c11-8(12)2-1-5-10-6-3-9(13,14)4-7-10/h1-2,13-14H,3-7H2,(H,11,12)
InChIKeyCFVIZQQTKVXWRB-UHFFFAOYSA-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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dihydroxypiperidin-1-yl)but-2-enoic acid?
The IUPAC name of 4-(4,4-dihydroxypiperidin-1-yl)but-2-enoic acid (CID 57011311) is 4-(4,4-dihydroxypiperidin-1-yl)but-2-enoic acid.
What is the SMILES notation for 4-(4,4-dihydroxypiperidin-1-yl)but-2-enoic acid?
The canonical SMILES for 4-(4,4-dihydroxypiperidin-1-yl)but-2-enoic acid is O=C(O)C=CCN1CCC(O)(O)CC1.
What is the InChIKey of 4-(4,4-dihydroxypiperidin-1-yl)but-2-enoic acid?
The InChIKey is CFVIZQQTKVXWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c11-8(12)2-1-5-10-6-3-9(13,14)4-7-10/h1-2,13-14H,3-7H2,(H,11,12).
What are the key properties of 4-(4,4-dihydroxypiperidin-1-yl)but-2-enoic acid?
4-(4,4-dihydroxypiperidin-1-yl)but-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 4-(4,4-dihydroxypiperidin-1-yl)but-2-enoic acid is sourced from PubChem (CID 57011311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).