2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid;methanol

C12H21N3O5 — CID 170570548

IUPAC2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid;methanol
SMILESCO.NN(CC(=O)O)C(=O)/C=C/C(=O)N1CCCCC1
InChIInChI=1S/C11H17N3O4.CH4O/c12-14(8-11(17)18)10(16)5-4-9(15)13-6-2-1-3-7-13;1-2/h4-5H,1-3,6-8,12H2,(H,17,18);2H,1H3/b5-4+;
InChIKeyXQGUPKFAPDACNM-FXRZFVDSSA-N
MW287.32 g/mol
LogP-1.05
Rot. Bonds4

About 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid;methanol

2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid;methanol (PubChem CID 170570548) has the molecular formula C12H21N3O5 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid;methanol.

Molecular Properties

Compound Name2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid;methanol
PubChem CID170570548
Molecular FormulaC12H21N3O5
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Name2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid;methanol
SMILESCO.NN(CC(=O)O)C(=O)/C=C/C(=O)N1CCCCC1
InChIInChI=1S/C11H17N3O4.CH4O/c12-14(8-11(17)18)10(16)5-4-9(15)13-6-2-1-3-7-13;1-2/h4-5H,1-3,6-8,12H2,(H,17,18);2H,1H3/b5-4+;
InChIKeyXQGUPKFAPDACNM-FXRZFVDSSA-N
XLogP-1.05
TPSA124.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid
CID 170382370
ethyl 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetate
CID 170386447
2-[amino-[(E)-but-2-enoyl]amino]acetic acid;N-ethyl-N-propylformamide;methanol
CID 170570517
ethyl 2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetate;methanol
CID 170570546
2-[amino-[(E)-4-[ethyl(propyl)amino]-4-oxobut-2-enoyl]amino]acetic acid
CID 170570754

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid;methanol?
The IUPAC name of 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid;methanol (CID 170570548) is 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid;methanol.
What is the SMILES notation for 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid;methanol?
The canonical SMILES for 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid;methanol is CO.NN(CC(=O)O)C(=O)/C=C/C(=O)N1CCCCC1.
What is the InChIKey of 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid;methanol?
The InChIKey is XQGUPKFAPDACNM-FXRZFVDSSA-N. The full InChI is InChI=1S/C11H17N3O4.CH4O/c12-14(8-11(17)18)10(16)5-4-9(15)13-6-2-1-3-7-13;1-2/h4-5H,1-3,6-8,12H2,(H,17,18);2H,1H3/b5-4+;.
What are the key properties of 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid;methanol?
2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid;methanol has a molecular weight of 287.32 g/mol, XLogP of -1.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[(E)-4-oxo-4-piperidin-1-ylbut-2-enoyl]amino]acetic acid;methanol is sourced from PubChem (CID 170570548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).