4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-ethylbut-2-enoic acid

C13H22N2O3 — CID 77100774

IUPAC4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-ethylbut-2-enoic acid
SMILESCCC(=CCN1CCC(CC(N)=O)CC1)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-2-11(13(17)18)5-8-15-6-3-10(4-7-15)9-12(14)16/h5,10H,2-4,6-9H2,1H3,(H2,14,16)(H,17,18)
InChIKeyZQKXINSJEANBFM-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.99
Rot. Bonds6

About 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-ethylbut-2-enoic acid

4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-ethylbut-2-enoic acid (PubChem CID 77100774) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-ethylbut-2-enoic acid
PubChem CID77100774
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-ethylbut-2-enoic acid
SMILESCCC(=CCN1CCC(CC(N)=O)CC1)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-2-11(13(17)18)5-8-15-6-3-10(4-7-15)9-12(14)16/h5,10H,2-4,6-9H2,1H3,(H2,14,16)(H,17,18)
InChIKeyZQKXINSJEANBFM-UHFFFAOYSA-N
XLogP0.99
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.99
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 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-ethylbut-2-enoic acid?
The IUPAC name of 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-ethylbut-2-enoic acid (CID 77100774) is 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-ethylbut-2-enoic acid is CCC(=CCN1CCC(CC(N)=O)CC1)C(=O)O.
What is the InChIKey of 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-ethylbut-2-enoic acid?
The InChIKey is ZQKXINSJEANBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-2-11(13(17)18)5-8-15-6-3-10(4-7-15)9-12(14)16/h5,10H,2-4,6-9H2,1H3,(H2,14,16)(H,17,18).
What are the key properties of 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-ethylbut-2-enoic acid?
4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-ethylbut-2-enoic acid has a molecular weight of 254.33 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-2-ethylbut-2-enoic acid is sourced from PubChem (CID 77100774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).