2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]acetic acid

C12H19NO3 — CID 78980454

IUPAC2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]acetic acid
SMILESCC(C)=CC(=O)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C12H19NO3/c1-9(2)7-11(14)13-5-3-10(4-6-13)8-12(15)16/h7,10H,3-6,8H2,1-2H3,(H,15,16)
InChIKeyHPVVTNSYIQUBIT-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.67
Rot. Bonds3

About 2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]acetic acid

2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]acetic acid (PubChem CID 78980454) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]acetic acid
PubChem CID78980454
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]acetic acid
SMILESCC(C)=CC(=O)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C12H19NO3/c1-9(2)7-11(14)13-5-3-10(4-6-13)8-12(15)16/h7,10H,3-6,8H2,1-2H3,(H,15,16)
InChIKeyHPVVTNSYIQUBIT-UHFFFAOYSA-N
XLogP1.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethylpiperidin-1-yl)-3-methylbut-2-en-1-one
CID 130157704
2-[1-(3-methylbut-2-enylcarbamoyl)piperidin-4-yl]acetic acid
CID 114156215
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one
CID 115746427
2-(1-prop-1-en-2-ylpyrrolidin-3-yl)acetic acid
CID 19705453
2-[1-(azocane-1-carbonyl)piperidin-4-yl]acetic acid
CID 79608844
2-[1-(4,4-dimethylpiperidine-1-carbonyl)piperidin-4-yl]acetic acid
CID 79605697
2-[1-[methyl(propan-2-yl)carbamoyl]piperidin-4-yl]acetic acid
CID 79609047
2-[1-(3-methylbut-2-enoyl)piperidin-2-yl]acetic acid
CID 61009139
3-methyl-1-[4-[(4-pyrrol-1-ylphenyl)methyl]piperidin-1-yl]but-2-en-1-one
CID 46086793
2-(1-prop-2-ynoylpiperidin-4-yl)acetic acid
CID 79615662
CID 89058382
CID 89058382
1-(1-acetylpiperidin-4-yl)propan-2-one
CID 20685211

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]acetic acid (CID 78980454) is 2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]acetic acid is CC(C)=CC(=O)N1CCC(CC(=O)O)CC1.
What is the InChIKey of 2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]acetic acid?
The InChIKey is HPVVTNSYIQUBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-9(2)7-11(14)13-5-3-10(4-6-13)8-12(15)16/h7,10H,3-6,8H2,1-2H3,(H,15,16).
What are the key properties of 2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]acetic acid?
2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]acetic acid has a molecular weight of 225.29 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 78980454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).