4-[3-(methoxymethyl)piperidin-1-yl]-3-methylbut-2-enoic acid

C12H21NO3 — CID 106587562

IUPAC4-[3-(methoxymethyl)piperidin-1-yl]-3-methylbut-2-enoic acid
SMILESCOCC1CCCN(CC(C)=CC(=O)O)C1
InChIInChI=1S/C12H21NO3/c1-10(6-12(14)15)7-13-5-3-4-11(8-13)9-16-2/h6,11H,3-5,7-9H2,1-2H3,(H,14,15)
InChIKeyPNHXFEHAVVFJMJ-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.38
Rot. Bonds5

About 4-[3-(methoxymethyl)piperidin-1-yl]-3-methylbut-2-enoic acid

4-[3-(methoxymethyl)piperidin-1-yl]-3-methylbut-2-enoic acid (PubChem CID 106587562) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 4-[3-(methoxymethyl)piperidin-1-yl]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[3-(methoxymethyl)piperidin-1-yl]-3-methylbut-2-enoic acid
PubChem CID106587562
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name4-[3-(methoxymethyl)piperidin-1-yl]-3-methylbut-2-enoic acid
SMILESCOCC1CCCN(CC(C)=CC(=O)O)C1
InChIInChI=1S/C12H21NO3/c1-10(6-12(14)15)7-13-5-3-4-11(8-13)9-16-2/h6,11H,3-5,7-9H2,1-2H3,(H,14,15)
InChIKeyPNHXFEHAVVFJMJ-UHFFFAOYSA-N
XLogP1.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.38
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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Related Compounds

4-(3-aminopiperidin-1-yl)-3-methylbut-2-enoic acid
CID 77006059
2-[3-(methoxymethyl)pyrrolidin-1-yl]acetic acid
CID 64599596
N'-hydroxy-2-[3-(methoxymethyl)piperidin-1-yl]ethanimidamide
CID 106587060
4-(3-hydroxy-4-methylpiperidin-1-yl)-3-methylbut-2-enoic acid
CID 102959453
N'-hydroxy-2-[3-(methoxymethyl)piperidin-1-yl]ethanimidamide
CID 121201414
4-(3,4-dihydroxypyrrolidin-1-yl)-3-methylbut-2-enoic acid
CID 106670177
(E)-4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 129414306
1-(4-fluorophenyl)-2-[3-(methoxymethyl)piperidin-1-yl]ethanone
CID 106587715
2-[3-(methoxymethyl)piperidin-1-yl]-1-(2,4,5-trimethylphenyl)ethanone
CID 106587762
methyl 2-amino-3-[3-(methoxymethyl)piperidin-1-yl]-2-methylpropanoate
CID 106588642
1-cyclopentyl-3-[3-(methoxymethyl)piperidin-1-yl]propan-2-ol
CID 103274721
1-(2,6-difluorophenyl)-2-[3-(methoxymethyl)piperidin-1-yl]ethanone
CID 106587713

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methoxymethyl)piperidin-1-yl]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[3-(methoxymethyl)piperidin-1-yl]-3-methylbut-2-enoic acid (CID 106587562) is 4-[3-(methoxymethyl)piperidin-1-yl]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[3-(methoxymethyl)piperidin-1-yl]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[3-(methoxymethyl)piperidin-1-yl]-3-methylbut-2-enoic acid is COCC1CCCN(CC(C)=CC(=O)O)C1.
What is the InChIKey of 4-[3-(methoxymethyl)piperidin-1-yl]-3-methylbut-2-enoic acid?
The InChIKey is PNHXFEHAVVFJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-10(6-12(14)15)7-13-5-3-4-11(8-13)9-16-2/h6,11H,3-5,7-9H2,1-2H3,(H,14,15).
What are the key properties of 4-[3-(methoxymethyl)piperidin-1-yl]-3-methylbut-2-enoic acid?
4-[3-(methoxymethyl)piperidin-1-yl]-3-methylbut-2-enoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methoxymethyl)piperidin-1-yl]-3-methylbut-2-enoic acid is sourced from PubChem (CID 106587562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).