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

C11H19NO3 — CID 76997434

IUPAC4-[4-(methoxymethyl)piperidin-1-yl]but-2-enoic acid
SMILESCOCC1CCN(CC=CC(=O)O)CC1
InChIInChI=1S/C11H19NO3/c1-15-9-10-4-7-12(8-5-10)6-2-3-11(13)14/h2-3,10H,4-9H2,1H3,(H,13,14)
InChIKeySBSNIDLXCBBJKC-UHFFFAOYSA-N
MW213.28 g/mol
LogP0.99
Rot. Bonds5

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

4-[4-(methoxymethyl)piperidin-1-yl]but-2-enoic acid (PubChem CID 76997434) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-[4-(methoxymethyl)piperidin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name4-[4-(methoxymethyl)piperidin-1-yl]but-2-enoic acid
PubChem CID76997434
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name4-[4-(methoxymethyl)piperidin-1-yl]but-2-enoic acid
SMILESCOCC1CCN(CC=CC(=O)O)CC1
InChIInChI=1S/C11H19NO3/c1-15-9-10-4-7-12(8-5-10)6-2-3-11(13)14/h2-3,10H,4-9H2,1H3,(H,13,14)
InChIKeySBSNIDLXCBBJKC-UHFFFAOYSA-N
XLogP0.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.99
H-Bond Donors ≤ 51
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-[4-(methoxymethyl)piperidin-1-yl]but-2-enoic acid?
The IUPAC name of 4-[4-(methoxymethyl)piperidin-1-yl]but-2-enoic acid (CID 76997434) is 4-[4-(methoxymethyl)piperidin-1-yl]but-2-enoic acid.
What is the SMILES notation for 4-[4-(methoxymethyl)piperidin-1-yl]but-2-enoic acid?
The canonical SMILES for 4-[4-(methoxymethyl)piperidin-1-yl]but-2-enoic acid is COCC1CCN(CC=CC(=O)O)CC1.
What is the InChIKey of 4-[4-(methoxymethyl)piperidin-1-yl]but-2-enoic acid?
The InChIKey is SBSNIDLXCBBJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-15-9-10-4-7-12(8-5-10)6-2-3-11(13)14/h2-3,10H,4-9H2,1H3,(H,13,14).
What are the key properties of 4-[4-(methoxymethyl)piperidin-1-yl]but-2-enoic acid?
4-[4-(methoxymethyl)piperidin-1-yl]but-2-enoic acid has a molecular weight of 213.28 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methoxymethyl)piperidin-1-yl]but-2-enoic acid is sourced from PubChem (CID 76997434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).