(Z)-4-oxo-4-(piperidin-1-ylamino)but-2-enoic acid

C9H14N2O3 — CID 131241899

IUPAC(Z)-4-oxo-4-(piperidin-1-ylamino)but-2-enoic acid
SMILESO=C(O)/C=C\C(=O)NN1CCCCC1
InChIInChI=1S/C9H14N2O3/c12-8(4-5-9(13)14)10-11-6-2-1-3-7-11/h4-5H,1-3,6-7H2,(H,10,12)(H,13,14)/b5-4-
InChIKeyNRMACYVLTHGFLA-PLNGDYQASA-N
MW198.22 g/mol
LogP0.14
Rot. Bonds3

About (Z)-4-oxo-4-(piperidin-1-ylamino)but-2-enoic acid

(Z)-4-oxo-4-(piperidin-1-ylamino)but-2-enoic acid (PubChem CID 131241899) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is (Z)-4-oxo-4-(piperidin-1-ylamino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-(piperidin-1-ylamino)but-2-enoic acid
PubChem CID131241899
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name(Z)-4-oxo-4-(piperidin-1-ylamino)but-2-enoic acid
SMILESO=C(O)/C=C\C(=O)NN1CCCCC1
InChIInChI=1S/C9H14N2O3/c12-8(4-5-9(13)14)10-11-6-2-1-3-7-11/h4-5H,1-3,6-7H2,(H,10,12)(H,13,14)/b5-4-
InChIKeyNRMACYVLTHGFLA-PLNGDYQASA-N
XLogP0.14
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.14
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 (Z)-4-oxo-4-(piperidin-1-ylamino)but-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-(piperidin-1-ylamino)but-2-enoic acid (CID 131241899) is (Z)-4-oxo-4-(piperidin-1-ylamino)but-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-(piperidin-1-ylamino)but-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-(piperidin-1-ylamino)but-2-enoic acid is O=C(O)/C=C\C(=O)NN1CCCCC1.
What is the InChIKey of (Z)-4-oxo-4-(piperidin-1-ylamino)but-2-enoic acid?
The InChIKey is NRMACYVLTHGFLA-PLNGDYQASA-N. The full InChI is InChI=1S/C9H14N2O3/c12-8(4-5-9(13)14)10-11-6-2-1-3-7-11/h4-5H,1-3,6-7H2,(H,10,12)(H,13,14)/b5-4-.
What are the key properties of (Z)-4-oxo-4-(piperidin-1-ylamino)but-2-enoic acid?
(Z)-4-oxo-4-(piperidin-1-ylamino)but-2-enoic acid has a molecular weight of 198.22 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-4-(piperidin-1-ylamino)but-2-enoic acid is sourced from PubChem (CID 131241899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).