2-[1-[(E)-2-methylpent-2-enoyl]piperidin-2-yl]acetic acid

C13H21NO3 — CID 54899517

IUPAC2-[1-[(E)-2-methylpent-2-enoyl]piperidin-2-yl]acetic acid
SMILESCC/C=C(\C)C(=O)N1CCCCC1CC(=O)O
InChIInChI=1S/C13H21NO3/c1-3-6-10(2)13(17)14-8-5-4-7-11(14)9-12(15)16/h6,11H,3-5,7-9H2,1-2H3,(H,15,16)/b10-6+
InChIKeyIHSLMRKAGXBFHS-UXBLZVDNSA-N
MW239.31 g/mol
LogP2.20
Rot. Bonds4

About 2-[1-[(E)-2-methylpent-2-enoyl]piperidin-2-yl]acetic acid

2-[1-[(E)-2-methylpent-2-enoyl]piperidin-2-yl]acetic acid (PubChem CID 54899517) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-[1-[(E)-2-methylpent-2-enoyl]piperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(E)-2-methylpent-2-enoyl]piperidin-2-yl]acetic acid
PubChem CID54899517
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-[1-[(E)-2-methylpent-2-enoyl]piperidin-2-yl]acetic acid
SMILESCC/C=C(\C)C(=O)N1CCCCC1CC(=O)O
InChIInChI=1S/C13H21NO3/c1-3-6-10(2)13(17)14-8-5-4-7-11(14)9-12(15)16/h6,11H,3-5,7-9H2,1-2H3,(H,15,16)/b10-6+
InChIKeyIHSLMRKAGXBFHS-UXBLZVDNSA-N
XLogP2.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.20
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(E)-2-methylpent-2-enoyl]piperidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[(E)-2-methylpent-2-enoyl]piperidin-2-yl]acetic acid (CID 54899517) is 2-[1-[(E)-2-methylpent-2-enoyl]piperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[(E)-2-methylpent-2-enoyl]piperidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[(E)-2-methylpent-2-enoyl]piperidin-2-yl]acetic acid is CC/C=C(\C)C(=O)N1CCCCC1CC(=O)O.
What is the InChIKey of 2-[1-[(E)-2-methylpent-2-enoyl]piperidin-2-yl]acetic acid?
The InChIKey is IHSLMRKAGXBFHS-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-6-10(2)13(17)14-8-5-4-7-11(14)9-12(15)16/h6,11H,3-5,7-9H2,1-2H3,(H,15,16)/b10-6+.
What are the key properties of 2-[1-[(E)-2-methylpent-2-enoyl]piperidin-2-yl]acetic acid?
2-[1-[(E)-2-methylpent-2-enoyl]piperidin-2-yl]acetic acid has a molecular weight of 239.31 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(E)-2-methylpent-2-enoyl]piperidin-2-yl]acetic acid is sourced from PubChem (CID 54899517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).