2-[4-(2-methylprop-2-enoylamino)piperidin-1-yl]acetic acid

C11H18N2O3 — CID 67045024

IUPAC2-[4-(2-methylprop-2-enoylamino)piperidin-1-yl]acetic acid
SMILESC=C(C)C(=O)NC1CCN(CC(=O)O)CC1
InChIInChI=1S/C11H18N2O3/c1-8(2)11(16)12-9-3-5-13(6-4-9)7-10(14)15/h9H,1,3-7H2,2H3,(H,12,16)(H,14,15)
InChIKeyJFUMKHQHGSUPMN-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.23
Rot. Bonds4

About 2-[4-(2-methylprop-2-enoylamino)piperidin-1-yl]acetic acid

2-[4-(2-methylprop-2-enoylamino)piperidin-1-yl]acetic acid (PubChem CID 67045024) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-[4-(2-methylprop-2-enoylamino)piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methylprop-2-enoylamino)piperidin-1-yl]acetic acid
PubChem CID67045024
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name2-[4-(2-methylprop-2-enoylamino)piperidin-1-yl]acetic acid
SMILESC=C(C)C(=O)NC1CCN(CC(=O)O)CC1
InChIInChI=1S/C11H18N2O3/c1-8(2)11(16)12-9-3-5-13(6-4-9)7-10(14)15/h9H,1,3-7H2,2H3,(H,12,16)(H,14,15)
InChIKeyJFUMKHQHGSUPMN-UHFFFAOYSA-N
XLogP0.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.23
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 2-[4-(2-methylprop-2-enoylamino)piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-methylprop-2-enoylamino)piperidin-1-yl]acetic acid (CID 67045024) is 2-[4-(2-methylprop-2-enoylamino)piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-methylprop-2-enoylamino)piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-methylprop-2-enoylamino)piperidin-1-yl]acetic acid is C=C(C)C(=O)NC1CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(2-methylprop-2-enoylamino)piperidin-1-yl]acetic acid?
The InChIKey is JFUMKHQHGSUPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-8(2)11(16)12-9-3-5-13(6-4-9)7-10(14)15/h9H,1,3-7H2,2H3,(H,12,16)(H,14,15).
What are the key properties of 2-[4-(2-methylprop-2-enoylamino)piperidin-1-yl]acetic acid?
2-[4-(2-methylprop-2-enoylamino)piperidin-1-yl]acetic acid has a molecular weight of 226.28 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylprop-2-enoylamino)piperidin-1-yl]acetic acid is sourced from PubChem (CID 67045024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).