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

C10H17NO3 — CID 57251042

IUPAC4-[2-(hydroxymethyl)piperidin-1-yl]but-2-enoic acid
SMILESO=C(O)C=CCN1CCCCC1CO
InChIInChI=1S/C10H17NO3/c12-8-9-4-1-2-6-11(9)7-3-5-10(13)14/h3,5,9,12H,1-2,4,6-8H2,(H,13,14)
InChIKeyFLCVHJWFUQEDKM-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.47
Rot. Bonds4

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

4-[2-(hydroxymethyl)piperidin-1-yl]but-2-enoic acid (PubChem CID 57251042) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)piperidin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)piperidin-1-yl]but-2-enoic acid
PubChem CID57251042
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name4-[2-(hydroxymethyl)piperidin-1-yl]but-2-enoic acid
SMILESO=C(O)C=CCN1CCCCC1CO
InChIInChI=1S/C10H17NO3/c12-8-9-4-1-2-6-11(9)7-3-5-10(13)14/h3,5,9,12H,1-2,4,6-8H2,(H,13,14)
InChIKeyFLCVHJWFUQEDKM-UHFFFAOYSA-N
XLogP0.47
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)piperidin-1-yl]but-2-enoic acid?
The IUPAC name of 4-[2-(hydroxymethyl)piperidin-1-yl]but-2-enoic acid (CID 57251042) is 4-[2-(hydroxymethyl)piperidin-1-yl]but-2-enoic acid.
What is the SMILES notation for 4-[2-(hydroxymethyl)piperidin-1-yl]but-2-enoic acid?
The canonical SMILES for 4-[2-(hydroxymethyl)piperidin-1-yl]but-2-enoic acid is O=C(O)C=CCN1CCCCC1CO.
What is the InChIKey of 4-[2-(hydroxymethyl)piperidin-1-yl]but-2-enoic acid?
The InChIKey is FLCVHJWFUQEDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c12-8-9-4-1-2-6-11(9)7-3-5-10(13)14/h3,5,9,12H,1-2,4,6-8H2,(H,13,14).
What are the key properties of 4-[2-(hydroxymethyl)piperidin-1-yl]but-2-enoic acid?
4-[2-(hydroxymethyl)piperidin-1-yl]but-2-enoic acid has a molecular weight of 199.25 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)piperidin-1-yl]but-2-enoic acid is sourced from PubChem (CID 57251042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).